Vibrational Frequencies calculated at MP2/aug-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 |
3177 |
3017 |
17.83 |
|
|
|
| 2 |
A1 |
2871 |
2727 |
19.18 |
|
|
|
| 3 |
A1 |
1499 |
1424 |
55.21 |
|
|
|
| 4 |
A1 |
1276 |
1212 |
4.75 |
|
|
|
| 5 |
B1 |
724 |
687 |
62.62 |
|
|
|
| 6 |
B1 |
641 |
608 |
13.41 |
|
|
|
| 7 |
B2 |
3258 |
3094 |
3.13 |
|
|
|
| 8 |
B2 |
918 |
871 |
39.89 |
|
|
|
| 9 |
B2 |
373 |
354 |
0.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7367.4 cm
-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 6996.8 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.