Vibrational Frequencies calculated at MP2=FULL/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 |
3199 |
3037 |
19.08 |
|
|
|
| 2 |
A1 |
2870 |
2725 |
18.99 |
|
|
|
| 3 |
A1 |
1511 |
1435 |
51.41 |
|
|
|
| 4 |
A1 |
1290 |
1225 |
5.51 |
|
|
|
| 5 |
B1 |
736 |
699 |
76.00 |
|
|
|
| 6 |
B1 |
626 |
594 |
5.53 |
|
|
|
| 7 |
B2 |
3263 |
3098 |
3.88 |
|
|
|
| 8 |
B2 |
907 |
861 |
44.37 |
|
|
|
| 9 |
B2 |
370 |
351 |
1.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7386.0 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 7012.3 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.