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' |
3262 |
3109 |
1.53 |
92.65 |
0.19 |
0.31 |
| 2 |
A' |
658 |
627 |
7.86 |
4.42 |
0.12 |
0.21 |
| 3 |
A' |
478 |
456 |
18.87 |
6.09 |
0.06 |
0.11 |
| 4 |
A' |
192 |
183 |
0.05 |
2.27 |
0.38 |
0.55 |
| 5 |
A" |
1209 |
1152 |
58.86 |
0.25 |
0.75 |
0.86 |
| 6 |
A" |
816 |
778 |
114.68 |
0.28 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3307.4 cm
-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 3151.6 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.