Vibrational Frequencies calculated at CISD/6-31G
| 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 |
3194 |
2995 |
3.22 |
|
|
|
| 2 |
A1 |
2207 |
2070 |
42.93 |
|
|
|
| 3 |
A1 |
1491 |
1398 |
3.13 |
|
|
|
| 4 |
A1 |
962 |
903 |
24.37 |
|
|
|
| 5 |
A1 |
908 |
851 |
42.15 |
|
|
|
| 6 |
A2 |
753 |
706 |
0.00 |
|
|
|
| 7 |
B1 |
859 |
805 |
60.00 |
|
|
|
| 8 |
B1 |
416 |
390 |
16.55 |
|
|
|
| 9 |
B2 |
3290 |
3085 |
2.95 |
|
|
|
| 10 |
B2 |
2231 |
2093 |
140.49 |
|
|
|
| 11 |
B2 |
912 |
856 |
75.59 |
|
|
|
| 12 |
B2 |
500 |
469 |
15.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8861.4 cm
-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 8310.3 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.