Vibrational Frequencies calculated at CISD/6-311G*
| 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 |
2380 |
2202 |
61.08 |
|
|
|
| 2 |
A1 |
1032 |
955 |
186.93 |
|
|
|
| 3 |
A1 |
892 |
826 |
79.14 |
|
|
|
| 4 |
A1 |
334 |
309 |
24.53 |
|
|
|
| 5 |
A2 |
784 |
725 |
0.00 |
|
|
|
| 6 |
B1 |
2386 |
2208 |
159.94 |
|
|
|
| 7 |
B1 |
753 |
697 |
180.62 |
|
|
|
| 8 |
B2 |
1047 |
969 |
397.50 |
|
|
|
| 9 |
B2 |
939 |
869 |
4.83 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5274.3 cm
-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 4880.3 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.