Vibrational Frequencies calculated at QCISD(T)/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' |
3405 |
3329 |
|
|
|
|
| 2 |
A' |
3157 |
3087 |
|
|
|
|
| 3 |
A' |
3046 |
2979 |
|
|
|
|
| 4 |
A' |
1650 |
1613 |
|
|
|
|
| 5 |
A' |
1463 |
1431 |
|
|
|
|
| 6 |
A' |
1369 |
1339 |
|
|
|
|
| 7 |
A' |
1061 |
1037 |
|
|
|
|
| 8 |
A" |
1136 |
1111 |
|
|
|
|
| 9 |
A" |
1056 |
1033 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8671.4 cm
-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 8478.9 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.