Vibrational Frequencies calculated at CID/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 |
2378 |
2197 |
54.18 |
|
|
|
2 |
A1 |
1006 |
930 |
161.36 |
|
|
|
3 |
A1 |
871 |
805 |
63.99 |
|
|
|
4 |
A1 |
313 |
289 |
24.04 |
|
|
|
5 |
A2 |
758 |
700 |
0.00 |
|
|
|
6 |
B1 |
2391 |
2209 |
146.82 |
|
|
|
7 |
B1 |
727 |
672 |
164.62 |
|
|
|
8 |
B2 |
1019 |
941 |
337.80 |
|
|
|
9 |
B2 |
920 |
850 |
0.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5191.3 cm
-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 4796.8 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.