Vibrational Frequencies calculated at MP3=FULL/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 |
3008 |
2805 |
49.54 |
|
|
|
| 2 |
A1 |
1881 |
1754 |
82.59 |
|
|
|
| 3 |
A1 |
1586 |
1479 |
8.93 |
|
|
|
| 4 |
B1 |
1241 |
1157 |
4.66 |
|
|
|
| 5 |
B2 |
3063 |
2856 |
98.90 |
|
|
|
| 6 |
B2 |
1312 |
1223 |
14.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6045.0 cm
-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 5637.5 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.