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 |
A' |
3714 |
3453 |
30.33 |
|
|
|
| 2 |
A' |
3586 |
3334 |
0.27 |
|
|
|
| 3 |
A' |
3011 |
2800 |
104.33 |
|
|
|
| 4 |
A' |
1742 |
1620 |
28.29 |
|
|
|
| 5 |
A' |
1476 |
1373 |
19.96 |
|
|
|
| 6 |
A' |
1443 |
1342 |
17.47 |
|
|
|
| 7 |
A' |
1100 |
1023 |
18.83 |
|
|
|
| 8 |
A" |
1190 |
1106 |
12.36 |
|
|
|
| 9 |
A" |
811 |
754 |
164.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9036.4 cm
-1
Scaled (by 0.9298) Zero Point Vibrational Energy (zpe) 8402.0 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.