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 |
2698 |
2563 |
32.05 |
|
|
|
| 2 |
A1 |
2225 |
2113 |
96.34 |
|
|
|
| 3 |
A1 |
1468 |
1394 |
52.32 |
|
|
|
| 4 |
A1 |
1051 |
998 |
0.02 |
|
|
|
| 5 |
A2 |
849 |
807 |
0.00 |
|
|
|
| 6 |
B1 |
2824 |
2682 |
74.21 |
|
|
|
| 7 |
B1 |
1072 |
1018 |
1.12 |
|
|
|
| 8 |
B2 |
2127 |
2020 |
0.10 |
|
|
|
| 9 |
B2 |
727 |
690 |
0.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7520.5 cm
-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 7142.2 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.