Vibrational Frequencies calculated at MP2=FULL/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 |
A1 |
2996 |
2850 |
66.95 |
172.99 |
0.09 |
0.17 |
| 2 |
A1 |
1767 |
1681 |
69.44 |
6.36 |
0.16 |
0.27 |
| 3 |
A1 |
1549 |
1473 |
10.64 |
11.23 |
0.32 |
0.49 |
| 4 |
B1 |
1204 |
1145 |
6.92 |
0.30 |
0.75 |
0.86 |
| 5 |
B2 |
3038 |
2891 |
88.12 |
90.67 |
0.75 |
0.86 |
| 6 |
B2 |
1268 |
1207 |
9.44 |
0.97 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5910.7 cm
-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 5623.5 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.