Vibrational Frequencies calculated at QCISD/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' |
3892 |
3719 |
39.92 |
|
|
|
| 2 |
A' |
3485 |
3330 |
1.08 |
|
|
|
| 3 |
A' |
1692 |
1616 |
15.12 |
|
|
|
| 4 |
A' |
1435 |
1371 |
25.81 |
|
|
|
| 5 |
A' |
1180 |
1128 |
130.40 |
|
|
|
| 6 |
A' |
971 |
927 |
10.14 |
|
|
|
| 7 |
A" |
3567 |
3408 |
0.51 |
|
|
|
| 8 |
A" |
1352 |
1292 |
0.13 |
|
|
|
| 9 |
A" |
416 |
397 |
171.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8994.3 cm
-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 8594.1 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.