Vibrational Frequencies calculated at MP3/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 |
2726 |
2726 |
0.54 |
|
|
|
| 2 |
A |
915 |
915 |
0.37 |
|
|
|
| 3 |
A |
531 |
531 |
0.00 |
|
|
|
| 4 |
A |
445 |
445 |
13.53 |
|
|
|
| 5 |
B |
2728 |
2728 |
1.96 |
|
|
|
| 6 |
B |
914 |
914 |
5.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4129.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4129.3 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.