Vibrational Frequencies calculated at MP2=FULL/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' |
3764 |
3573 |
98.10 |
39.70 |
0.25 |
0.40 |
| 2 |
A' |
1883 |
1787 |
257.75 |
9.12 |
0.75 |
0.86 |
| 3 |
A' |
1355 |
1286 |
180.92 |
7.11 |
0.47 |
0.64 |
| 4 |
A' |
1346 |
1278 |
147.41 |
15.60 |
0.29 |
0.45 |
| 5 |
A' |
916 |
870 |
203.18 |
8.79 |
0.09 |
0.16 |
| 6 |
A' |
679 |
645 |
8.47 |
6.29 |
0.52 |
0.69 |
| 7 |
A' |
599 |
569 |
10.70 |
2.85 |
0.70 |
0.83 |
| 8 |
A" |
799 |
758 |
8.23 |
0.08 |
0.75 |
0.86 |
| 9 |
A" |
507 |
482 |
118.11 |
1.93 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5923.7 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 5624.0 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.