Vibrational Frequencies calculated at MP2/cc-pV(T+d)Z
| 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' |
1377 |
1312 |
141.13 |
|
|
|
| 2 |
A' |
820 |
781 |
190.71 |
|
|
|
| 3 |
A' |
531 |
506 |
23.80 |
|
|
|
| 4 |
A' |
378 |
360 |
4.31 |
|
|
|
| 5 |
A" |
756 |
720 |
216.18 |
|
|
|
| 6 |
A" |
393 |
374 |
4.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2127.0 cm
-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 2025.9 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.