Vibrational Frequencies calculated at MP2/cc-pVQZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3180 |
3016 |
18.55 |
|
|
|
| 2 |
A1 |
2873 |
2725 |
18.26 |
|
|
|
| 3 |
A1 |
1501 |
1424 |
52.57 |
|
|
|
| 4 |
A1 |
1276 |
1210 |
5.39 |
|
|
|
| 5 |
B1 |
724 |
687 |
65.27 |
|
|
|
| 6 |
B1 |
639 |
606 |
12.85 |
|
|
|
| 7 |
B2 |
3261 |
3093 |
3.70 |
|
|
|
| 8 |
B2 |
918 |
871 |
41.34 |
|
|
|
| 9 |
B2 |
370 |
351 |
1.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7371.9 cm
-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 6991.5 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.