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 |
1453 |
1267 |
265.48 |
|
|
|
| 2 |
A1 |
1004 |
875 |
30.00 |
|
|
|
| 3 |
A1 |
805 |
702 |
14.17 |
|
|
|
| 4 |
A1 |
507 |
442 |
30.30 |
|
|
|
| 5 |
A1 |
387 |
337 |
13.29 |
|
|
|
| 6 |
A2 |
156 |
136 |
0.00 |
|
|
|
| 7 |
B1 |
701 |
612 |
26.35 |
|
|
|
| 8 |
B1 |
138 |
120 |
50.17 |
|
|
|
| 9 |
B2 |
1790 |
1561 |
373.64 |
|
|
|
| 10 |
B2 |
961 |
838 |
78.80 |
|
|
|
| 11 |
B2 |
662 |
578 |
3.52 |
|
|
|
| 12 |
B2 |
518 |
452 |
86.75 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4541.3 cm
-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 3959.6 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.