Vibrational Frequencies calculated at QCISD/6-31+G**
| 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 |
3206 |
3031 |
12.38 |
|
|
|
| 2 |
A |
3109 |
2939 |
20.34 |
|
|
|
| 3 |
A |
2457 |
2323 |
96.27 |
|
|
|
| 4 |
A |
1506 |
1424 |
4.76 |
|
|
|
| 5 |
A |
1397 |
1321 |
0.33 |
|
|
|
| 6 |
A |
1147 |
1085 |
21.94 |
|
|
|
| 7 |
A |
1030 |
974 |
54.53 |
|
|
|
| 8 |
A |
761 |
719 |
1.59 |
|
|
|
| 9 |
A |
704 |
665 |
10.14 |
|
|
|
| 10 |
A |
3197 |
3022 |
12.98 |
|
|
|
| 11 |
A |
2467 |
2332 |
113.39 |
|
|
|
| 12 |
A |
1515 |
1432 |
6.45 |
|
|
|
| 13 |
A |
1067 |
1008 |
19.36 |
|
|
|
| 14 |
A |
708 |
670 |
3.16 |
|
|
|
| 15 |
A |
239 |
226 |
1.80 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12254.8 cm
-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 11585.7 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.