Vibrational Frequencies calculated at CISD/cc-pVDZ
| 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' |
3688 |
3399 |
25.79 |
|
|
|
| 2 |
A' |
3549 |
3271 |
0.12 |
|
|
|
| 3 |
A' |
2986 |
2753 |
137.36 |
|
|
|
| 4 |
A' |
1718 |
1584 |
22.68 |
|
|
|
| 5 |
A' |
1474 |
1359 |
15.90 |
|
|
|
| 6 |
A' |
1429 |
1317 |
18.58 |
|
|
|
| 7 |
A' |
1086 |
1001 |
17.44 |
|
|
|
| 8 |
A" |
1180 |
1088 |
11.45 |
|
|
|
| 9 |
A" |
776 |
716 |
166.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8943.4 cm
-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 8244.0 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.