Vibrational Frequencies calculated at MP2=FULL/cc-pCVTZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3250 |
3091 |
25.29 |
|
|
|
2 |
A1 |
2374 |
2258 |
288.55 |
|
|
|
3 |
A1 |
1442 |
1371 |
21.36 |
|
|
|
4 |
A1 |
1171 |
1113 |
6.71 |
|
|
|
5 |
B1 |
579 |
550 |
2.23 |
|
|
|
6 |
B1 |
146 |
139 |
154.99 |
|
|
|
7 |
B2 |
3393 |
3227 |
7.24 |
|
|
|
8 |
B2 |
1120 |
1065 |
1.00 |
|
|
|
9 |
B2 |
451 |
429 |
1.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6962.4 cm
-1
Scaled (by 0.9511) Zero Point Vibrational Energy (zpe) 6621.9 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.