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' |
3623 |
3623 |
38.26 |
67.73 |
0.68 |
0.81 |
| 2 |
A' |
3475 |
3475 |
0.00 |
245.14 |
0.18 |
0.30 |
| 3 |
A' |
2995 |
2995 |
86.11 |
151.84 |
0.42 |
0.59 |
| 4 |
A' |
1692 |
1692 |
22.53 |
8.61 |
0.70 |
0.82 |
| 5 |
A' |
1453 |
1453 |
15.89 |
21.99 |
0.15 |
0.26 |
| 6 |
A' |
1401 |
1401 |
14.54 |
4.95 |
0.07 |
0.14 |
| 7 |
A' |
1075 |
1075 |
19.25 |
6.57 |
0.21 |
0.35 |
| 8 |
A" |
1179 |
1179 |
10.06 |
0.12 |
0.75 |
0.86 |
| 9 |
A" |
819 |
819 |
147.64 |
0.04 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8855.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8855.8 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.