education

1. Using Maestro and Gaussian 09 in the Qualitative analysis of Endiynes (enyne-allenes)
Abstract
By Dr. Robert D. Craig,Ph.D.
-8,10,11 trihydroxy- 9- oxoBicyclo(7:2:2)undec 2- yne,4-ene,6-yne
Harmonic frequencies
(cm**-1), IR intensities (KM/Mole), Raman scattering
activities (A**4/AMU), depolarization ratios for plane and unpolarized
incident light, reduced masses (AMU), force constants (mDyne/A),
and normal coordinates:
C-H in-plane 1000-1300 cm-
C-H out-of-plane and 800-950 cm-
twelve C-H in-plane bending vibrations of 1055.8 – 1503.3 cm
six C-H out-of-plane 800-950 cm
The C-H in-plane and out-of-plane bending vibrations generally lie in the range of 1000-1300
cm- and 800-950 cm- (27-29) , respectively.
In the present case, twelve C-H in-plane bending vibrations are observed at the range of 1055.8 –
1503.3 cm-. the six C-H out-of-plane bending vibrations are observed at the range of 750.2-
1011.3 cm- and 678. However, as in any complex molecule, vibrational interactions occur and
so, these labels only indicate predominant vibrations
Frequencies -- 46.4430 90.2773 103.9909
IR Inten -- 1.0666 1.2068 2.1074
Frequencies -- 155.9329 178.4513 202.9863

2. IR Inten -- 2.1698 10.7903 3.3298
Frequencies -- 336.9870 352.3439 376.9907
IR Inten -- 11.0296 13.7006 4.1473
Frequencies -- 336.9870 352.3439 376.9907
IR Inten -- 11.0296 13.7006 4.1473
Frequencies -- 392.4760 418.0662 456.3225
IR Inten -- 12.3402 2.5737 7.0674
Frequencies -- 471.4012 492.1760 506.6196
IR Inten -- 4.8989 100.3815 189.1074
Frequencies -- 595.0455 633.2742 680.9222
IR Inten -- 32.1228 7.9044 21.9926
Frequencies -- 595.0455 633.2742 680.9222
C-H out-of-plane bending vibrations are observed at the range of 750.2-1011.3 cm- and 678.

3. IR Inten -- 32.1228 7.9044 21.9926
Frequencies -- 695.1723 765.1576 795.5685
C-H out-of-plane bending vibrations are observed at the range of 750.2-1011.3 cm- and 678.
IR Inten -- 30.6751 19.6704 19.8076
Frequencies -- 806.3163 849.8070 917.6558
six C-H out-of-plane 800-950 cm
C-H out-of-plane bending vibrations are observed at the range of 750.2-1011.3 cm- and 678.
IR Inten -- 22.1696 13.7702 16.0880
Frequencies -- 939.3541 1060.9691 1105.0525
six C-H out-of-plane 800-950 cm
C-H in-plane 1000-1300 cm-
IR Inten -- 29.2604 39.8860 45.9391
Frequencies -- 1146.4633 1169.9673 1235.9834
C-H in-plane 1000-1300 cm-
IR Inten -- 125.6572 106.6948 122.8856
Frequencies -- 1281.3576 1304.2065 1330.3879

4. C-H in-plane 1000-1300 cm-
IR Inten -- 163.0389 5.1197 11.8842
Frequencies -- 1368.2170 1422.4390 1430.1970
IR Inten -- 137.5125 76.1422 16.5024
Atom AN X Y Z X Y Z X Y
Frequencies -- 1436.8364 1484.9419 1489.6613
IR Inten -- 5.2138 16.4951 12.3021
The strong band at 1620 cm- (IR) and 1626 cm- (Raman) has a predominantly mixed v(C=C)
character. The frequency of this band is predicted well. The IR intensity is also calculed very
well
Frequencies -- 1511.8523 1539.0105 1575.7404
IR Inten -- 0.7920 80.0522 15.1968
Frequencies -- 1592.5735 1727.6637 1779.8043
IR Inten -- 16.0328 14.2064 13.4021
The C-H stretching occurs above 3000 cm- and is typically exhibited as aliphatic C-H stretch
(25). In 1994, Roeges (26) showed that, the C-H stretching vibrations of the phenyl (MY CASE
IS THE FIVE MEMEBERED RING) are expected in the region 3000-3120 cm. The calculated
values of these modes for the target molecule have been found to be 3220.5, 3223.0, 3207.7,
3207.6, 3159.6 and 3183.7 cm- at B3LYP/6-31+G(d,p) level of calculation.

5. Frequencies -- 3253.3104 3271.6279 3351.2596
IR Inten -- 6.4605 55.3530 8.2315
Frequencies -- 3953.3827 3996.3253 4046.6678
IR Inten -- 117.0801 119.8242 123.7181

6. Frequencies -- 3253.3104 3271.6279 3351.2596
IR Inten -- 6.4605 55.3530 8.2315
Frequencies -- 3953.3827 3996.3253 4046.6678
IR Inten -- 117.0801 119.8242 123.7181