Vibrational Frequencies calculated at CISD/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 |
A1 |
2324 |
2324 |
58.08 |
|
|
|
2 |
A1 |
995 |
995 |
294.66 |
|
|
|
3 |
A1 |
564 |
564 |
77.04 |
|
|
|
4 |
E |
2330 |
2330 |
114.93 |
|
|
|
4 |
E |
2330 |
2330 |
114.93 |
|
|
|
5 |
E |
1000 |
1000 |
72.00 |
|
|
|
5 |
E |
1000 |
1000 |
72.00 |
|
|
|
6 |
E |
688 |
688 |
29.57 |
|
|
|
6 |
E |
688 |
688 |
29.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5958.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5958.9 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.