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 |
A1 |
3296 |
3064 |
40.59 |
|
|
|
2 |
A1 |
1784 |
1658 |
0.60 |
|
|
|
3 |
A1 |
1663 |
1546 |
8.23 |
|
|
|
4 |
B1 |
1029 |
956 |
118.94 |
|
|
|
5 |
B2 |
3339 |
3105 |
25.15 |
|
|
|
6 |
B2 |
1376 |
1279 |
1.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6242.5 cm
-1
Scaled (by 0.9298) Zero Point Vibrational Energy (zpe) 5804.3 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.