Vibrational Frequencies calculated at MP2/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 |
3208 |
3076 |
2.23 |
|
|
|
| 2 |
A1 |
1644 |
1577 |
69.49 |
|
|
|
| 3 |
A1 |
1401 |
1343 |
0.09 |
|
|
|
| 4 |
A1 |
610 |
585 |
12.56 |
|
|
|
| 5 |
A1 |
302 |
290 |
0.02 |
|
|
|
| 6 |
A2 |
697 |
668 |
0.00 |
|
|
|
| 7 |
B1 |
878 |
842 |
45.63 |
|
|
|
| 8 |
B1 |
456 |
437 |
5.25 |
|
|
|
| 9 |
B2 |
3326 |
3189 |
0.38 |
|
|
|
| 10 |
B2 |
1098 |
1053 |
91.58 |
|
|
|
| 11 |
B2 |
808 |
775 |
77.31 |
|
|
|
| 12 |
B2 |
376 |
361 |
0.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7401.2 cm
-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 7097.8 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.