Vibrational Frequencies calculated at MP2/STO-3G
| 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 |
1791 |
1561 |
36.17 |
|
|
|
| 2 |
A1 |
1102 |
961 |
70.37 |
|
|
|
| 3 |
A1 |
608 |
530 |
6.53 |
|
|
|
| 4 |
A1 |
418 |
364 |
1.49 |
|
|
|
| 5 |
A1 |
235 |
205 |
1.10 |
|
|
|
| 6 |
A2 |
157 |
137 |
0.00 |
|
|
|
| 7 |
B1 |
535 |
466 |
7.52 |
|
|
|
| 8 |
B1 |
298 |
260 |
1.62 |
|
|
|
| 9 |
B2 |
1504 |
1311 |
20.68 |
|
|
|
| 10 |
B2 |
1115 |
972 |
80.43 |
|
|
|
| 11 |
B2 |
457 |
398 |
0.24 |
|
|
|
| 12 |
B2 |
151 |
132 |
1.62 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4184.7 cm
-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 3648.6 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.