Vibrational Frequencies calculated at QCISD/aug-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' |
3616 |
3502 |
27.14 |
|
|
|
| 2 |
A' |
3468 |
3359 |
0.44 |
|
|
|
| 3 |
A' |
2924 |
2833 |
113.93 |
|
|
|
| 4 |
A' |
1703 |
1650 |
23.46 |
|
|
|
| 5 |
A' |
1416 |
1371 |
23.85 |
|
|
|
| 6 |
A' |
1394 |
1351 |
14.24 |
|
|
|
| 7 |
A' |
1071 |
1038 |
17.57 |
|
|
|
| 8 |
A" |
1137 |
1101 |
11.62 |
|
|
|
| 9 |
A" |
779 |
754 |
154.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8754.1 cm
-1
Scaled (by 0.9687) Zero Point Vibrational Energy (zpe) 8480.0 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.