Vibrational Frequencies calculated at MP2/SDD
| 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 |
3654 |
3527 |
0.00 |
|
|
|
| 2 |
A1 |
1671 |
1613 |
449.29 |
|
|
|
| 3 |
A1 |
1259 |
1215 |
38.24 |
|
|
|
| 4 |
A1 |
890 |
859 |
27.28 |
|
|
|
| 5 |
A1 |
507 |
489 |
6.52 |
|
|
|
| 6 |
A2 |
498 |
481 |
0.00 |
|
|
|
| 7 |
B1 |
711 |
686 |
86.95 |
|
|
|
| 8 |
B1 |
586 |
566 |
353.52 |
|
|
|
| 9 |
B2 |
3652 |
3525 |
154.96 |
|
|
|
| 10 |
B2 |
1425 |
1375 |
73.41 |
|
|
|
| 11 |
B2 |
1058 |
1021 |
544.67 |
|
|
|
| 12 |
B2 |
546 |
527 |
54.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8227.3 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 7941.8 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.