Vibrational Frequencies calculated at MP2/aug-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' |
3198 |
3047 |
2.88 |
|
|
|
| 2 |
A' |
3194 |
3044 |
7.67 |
|
|
|
| 3 |
A' |
2046 |
1950 |
462.14 |
|
|
|
| 4 |
A' |
1485 |
1415 |
5.40 |
|
|
|
| 5 |
A' |
1208 |
1151 |
6.67 |
|
|
|
| 6 |
A' |
760 |
724 |
609.71 |
|
|
|
| 7 |
A' |
592 |
564 |
124.48 |
|
|
|
| 8 |
A' |
494 |
471 |
67.04 |
|
|
|
| 9 |
A" |
3322 |
3166 |
0.00 |
|
|
|
| 10 |
A" |
1141 |
1087 |
7.12 |
|
|
|
| 11 |
A" |
959 |
914 |
11.20 |
|
|
|
| 12 |
A" |
381 |
363 |
4.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9390.1 cm
-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 8947.8 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.