Vibrational Frequencies calculated at MP2=FULL/cc-pVTZ
| 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' |
3199 |
3038 |
4.74 |
|
|
|
| 2 |
A' |
3108 |
2951 |
9.68 |
|
|
|
| 3 |
A' |
2469 |
2344 |
53.61 |
|
|
|
| 4 |
A' |
1499 |
1423 |
4.80 |
|
|
|
| 5 |
A' |
1338 |
1270 |
0.18 |
|
|
|
| 6 |
A' |
1139 |
1081 |
17.00 |
|
|
|
| 7 |
A' |
1005 |
954 |
34.49 |
|
|
|
| 8 |
A' |
754 |
716 |
1.42 |
|
|
|
| 9 |
A' |
701 |
666 |
8.80 |
|
|
|
| 10 |
A" |
3184 |
3023 |
4.23 |
|
|
|
| 11 |
A" |
2479 |
2354 |
74.45 |
|
|
|
| 12 |
A" |
1505 |
1429 |
5.48 |
|
|
|
| 13 |
A" |
1053 |
1000 |
19.14 |
|
|
|
| 14 |
A" |
706 |
671 |
0.72 |
|
|
|
| 15 |
A" |
247 |
235 |
1.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12193.5 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 11576.5 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.