Vibrational Frequencies calculated at MP3/cc-pVDZ
| 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 |
1905 |
1806 |
522.90 |
|
|
|
| 2 |
A1 |
956 |
906 |
90.94 |
|
|
|
| 3 |
A1 |
851 |
807 |
23.49 |
|
|
|
| 4 |
A1 |
556 |
527 |
104.26 |
|
|
|
| 5 |
B1 |
843 |
799 |
25.24 |
|
|
|
| 6 |
B1 |
170 |
161 |
50.91 |
|
|
|
| 7 |
B2 |
1134 |
1075 |
565.90 |
|
|
|
| 8 |
B2 |
711 |
674 |
0.00 |
|
|
|
| 9 |
B2 |
520 |
493 |
4.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3822.9 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 3623.7 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.