Vibrational Frequencies calculated at MP3/cc-pVTZ
| 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 |
3671 |
3468 |
31.57 |
|
|
|
| 2 |
A1 |
2613 |
2468 |
99.35 |
|
|
|
| 3 |
A1 |
1671 |
1579 |
79.95 |
|
|
|
| 4 |
A1 |
1392 |
1315 |
64.63 |
|
|
|
| 5 |
A1 |
1177 |
1112 |
0.60 |
|
|
|
| 6 |
A2 |
870 |
822 |
0.00 |
|
|
|
| 7 |
B1 |
1035 |
978 |
30.36 |
|
|
|
| 8 |
B1 |
623 |
589 |
188.99 |
|
|
|
| 9 |
B2 |
3769 |
3561 |
31.50 |
|
|
|
| 10 |
B2 |
2692 |
2543 |
167.82 |
|
|
|
| 11 |
B2 |
1157 |
1093 |
37.41 |
|
|
|
| 12 |
B2 |
751 |
709 |
0.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10710.2 cm
-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 10118.0 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.