Vibrational Frequencies calculated at MP3/cc-pV(D+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 |
2743 |
2743 |
4.67 |
|
|
|
| 2 |
A |
916 |
916 |
0.40 |
|
|
|
| 3 |
A |
519 |
519 |
0.07 |
|
|
|
| 4 |
A |
438 |
438 |
15.50 |
|
|
|
| 5 |
B |
2745 |
2745 |
7.91 |
|
|
|
| 6 |
B |
920 |
920 |
4.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4140.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4140.7 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.