Vibrational Frequencies calculated at CISD/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' |
3257 |
3029 |
23.92 |
|
|
|
| 2 |
A' |
1251 |
1163 |
102.32 |
|
|
|
| 3 |
A' |
1082 |
1006 |
10.86 |
|
|
|
| 4 |
A' |
578 |
538 |
5.69 |
|
|
|
| 5 |
A" |
1424 |
1324 |
96.29 |
|
|
|
| 6 |
A" |
1279 |
1190 |
208.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4436.0 cm
-1
Scaled (by 0.9298) Zero Point Vibrational Energy (zpe) 4124.6 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.