Vibrational Frequencies calculated at CISD/3-21G*
| 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' |
3375 |
3154 |
3.54 |
|
|
|
| 2 |
A' |
1927 |
1800 |
49.35 |
|
|
|
| 3 |
A' |
1466 |
1370 |
68.93 |
|
|
|
| 4 |
A' |
1354 |
1265 |
113.82 |
|
|
|
| 5 |
A' |
1217 |
1137 |
103.13 |
|
|
|
| 6 |
A' |
955 |
893 |
44.47 |
|
|
|
| 7 |
A' |
622 |
582 |
3.23 |
|
|
|
| 8 |
A' |
480 |
448 |
4.07 |
|
|
|
| 9 |
A' |
230 |
215 |
6.86 |
|
|
|
| 10 |
A" |
914 |
854 |
35.71 |
|
|
|
| 11 |
A" |
614 |
574 |
3.35 |
|
|
|
| 12 |
A" |
322 |
301 |
10.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6738.3 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 6296.3 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.