Vibrational Frequencies calculated at QCISD/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' |
3617 |
3470 |
22.49 |
|
|
|
| 2 |
A' |
3464 |
3324 |
1.48 |
|
|
|
| 3 |
A' |
2915 |
2797 |
144.69 |
|
|
|
| 4 |
A' |
1686 |
1617 |
15.94 |
|
|
|
| 5 |
A' |
1434 |
1376 |
14.26 |
|
|
|
| 6 |
A' |
1404 |
1347 |
15.68 |
|
|
|
| 7 |
A' |
1065 |
1021 |
17.63 |
|
|
|
| 8 |
A" |
1155 |
1108 |
11.70 |
|
|
|
| 9 |
A" |
757 |
726 |
157.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8747.9 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 8392.8 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.