Vibrational Frequencies calculated at CID/6-31G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3685 |
3404 |
19.37 |
|
|
|
2 |
A' |
3553 |
3282 |
0.16 |
|
|
|
3 |
A' |
2996 |
2768 |
136.19 |
|
|
|
4 |
A' |
1776 |
1640 |
25.66 |
|
|
|
5 |
A' |
1492 |
1378 |
20.72 |
|
|
|
6 |
A' |
1460 |
1348 |
23.90 |
|
|
|
7 |
A' |
1109 |
1024 |
19.23 |
|
|
|
8 |
A" |
1190 |
1100 |
10.83 |
|
|
|
9 |
A" |
814 |
752 |
224.66 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9037.7 cm
-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 8348.1 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.