Vibrational Frequencies calculated at MP3/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 |
A |
3242 |
3063 |
7.58 |
|
|
|
| 2 |
A |
1346 |
1271 |
73.29 |
|
|
|
| 3 |
A |
1233 |
1165 |
174.91 |
|
|
|
| 4 |
A |
878 |
829 |
54.18 |
|
|
|
| 5 |
A |
768 |
725 |
25.97 |
|
|
|
| 6 |
A |
418 |
395 |
1.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3941.9 cm
-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 3723.9 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.