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' |
3223 |
3012 |
32.72 |
|
|
|
| 2 |
A' |
1169 |
1093 |
74.94 |
|
|
|
| 3 |
A' |
1025 |
957 |
11.17 |
|
|
|
| 4 |
A' |
525 |
490 |
9.33 |
|
|
|
| 5 |
A" |
1446 |
1352 |
74.36 |
|
|
|
| 6 |
A" |
1258 |
1176 |
114.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4323.3 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 4039.7 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.