Vibrational Frequencies calculated at MP2=FULL/aug-cc-pVDZ
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 |
2520 |
2443 |
12.07 |
|
|
|
2 |
A1 |
1862 |
1805 |
2.06 |
|
|
|
3 |
A1 |
1029 |
997 |
0.20 |
|
|
|
4 |
A1 |
883 |
856 |
10.12 |
|
|
|
5 |
A2 |
1198 |
1161 |
0.00 |
|
|
|
6 |
B1 |
2539 |
2461 |
28.71 |
|
|
|
7 |
B1 |
836 |
810 |
12.15 |
|
|
|
8 |
B2 |
1406 |
1363 |
580.70 |
|
|
|
9 |
B2 |
1105 |
1071 |
214.83 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6689.3 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 6483.3 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.