Vibrational Frequencies calculated at MP2/daug-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' |
3720 |
3720 |
97.56 |
49.90 |
0.14 |
0.25 |
| 2 |
A' |
1845 |
1845 |
274.87 |
11.93 |
0.75 |
0.85 |
| 3 |
A' |
1345 |
1345 |
127.16 |
6.84 |
0.36 |
0.53 |
| 4 |
A' |
1316 |
1316 |
185.18 |
26.05 |
0.24 |
0.38 |
| 5 |
A' |
897 |
897 |
201.75 |
11.72 |
0.07 |
0.13 |
| 6 |
A' |
667 |
667 |
11.53 |
6.43 |
0.44 |
0.61 |
| 7 |
A' |
590 |
590 |
8.83 |
2.38 |
0.63 |
0.77 |
| 8 |
A" |
776 |
776 |
5.21 |
0.04 |
0.75 |
0.86 |
| 9 |
A" |
492 |
492 |
113.96 |
0.68 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5823.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5823.4 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.