Vibrational Frequencies calculated at MP2/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 |
3435 |
3261 |
3.19 |
|
|
|
2 |
A1 |
1630 |
1548 |
47.28 |
|
|
|
3 |
A1 |
1458 |
1385 |
13.56 |
|
|
|
4 |
B1 |
748 |
710 |
165.18 |
|
|
|
5 |
B2 |
3528 |
3349 |
21.90 |
|
|
|
6 |
B2 |
1026 |
974 |
0.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5912.3 cm
-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 5613.8 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.