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' |
3190 |
3190 |
17.52 |
85.03 |
0.18 |
0.31 |
| 2 |
A' |
1190 |
1190 |
96.33 |
5.69 |
0.17 |
0.29 |
| 3 |
A' |
1053 |
1053 |
5.64 |
0.71 |
0.75 |
0.86 |
| 4 |
A' |
554 |
554 |
4.52 |
1.00 |
0.62 |
0.77 |
| 5 |
A" |
1355 |
1355 |
54.98 |
1.56 |
0.75 |
0.86 |
| 6 |
A" |
1206 |
1206 |
256.42 |
2.91 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4273.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4273.8 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.