Vibrational Frequencies calculated at MP2=FULL/aug-cc-pVQZ
| 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' |
3641 |
3482 |
39.23 |
67.87 |
0.69 |
0.82 |
| 2 |
A' |
3494 |
3341 |
0.00 |
243.63 |
0.18 |
0.30 |
| 3 |
A' |
3020 |
2888 |
80.27 |
147.90 |
0.42 |
0.60 |
| 4 |
A' |
1702 |
1628 |
23.47 |
8.53 |
0.70 |
0.82 |
| 5 |
A' |
1470 |
1406 |
13.22 |
19.82 |
0.16 |
0.28 |
| 6 |
A' |
1407 |
1345 |
15.43 |
5.97 |
0.07 |
0.12 |
| 7 |
A' |
1081 |
1034 |
20.13 |
6.57 |
0.22 |
0.36 |
| 8 |
A" |
1187 |
1136 |
10.16 |
0.11 |
0.75 |
0.86 |
| 9 |
A" |
846 |
809 |
147.46 |
0.04 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8923.4 cm
-1
Scaled (by 0.9564) Zero Point Vibrational Energy (zpe) 8534.3 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.