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 |
A' |
3196 |
2997 |
14.56 |
|
|
|
| 2 |
A' |
1558 |
1461 |
1.19 |
|
|
|
| 3 |
A' |
1415 |
1327 |
49.19 |
|
|
|
| 4 |
A' |
1066 |
1000 |
121.84 |
|
|
|
| 5 |
A' |
699 |
655 |
86.21 |
|
|
|
| 6 |
A' |
356 |
334 |
2.68 |
|
|
|
| 7 |
A" |
3290 |
3085 |
9.03 |
|
|
|
| 8 |
A" |
1254 |
1176 |
2.52 |
|
|
|
| 9 |
A" |
1012 |
949 |
0.98 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6922.2 cm
-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 6491.7 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.