Vibrational Frequencies calculated at MP2/aug-cc-pVQZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A |
3874 |
3679 |
77.16 |
|
|
|
| 2 |
A |
3352 |
3184 |
5.51 |
|
|
|
| 3 |
A |
3200 |
3039 |
19.11 |
|
|
|
| 4 |
A |
1511 |
1435 |
9.34 |
|
|
|
| 5 |
A |
1371 |
1302 |
22.50 |
|
|
|
| 6 |
A |
1218 |
1157 |
118.50 |
|
|
|
| 7 |
A |
1070 |
1016 |
50.74 |
|
|
|
| 8 |
A |
605 |
575 |
83.25 |
|
|
|
| 9 |
A |
435 |
413 |
55.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8317.6 cm
-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 7899.3 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.