Vibrational Frequencies calculated at QCISD(T)/daug-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' |
3208 |
3208 |
|
|
|
|
| 2 |
A' |
3083 |
3083 |
|
|
|
|
| 3 |
A' |
2232 |
2232 |
|
|
|
|
| 4 |
A' |
1655 |
1655 |
|
|
|
|
| 5 |
A' |
1485 |
1485 |
|
|
|
|
| 6 |
A' |
1224 |
1224 |
|
|
|
|
| 7 |
A' |
927 |
927 |
|
|
|
|
| 8 |
A' |
619 |
619 |
|
|
|
|
| 9 |
A' |
246 |
246 |
|
|
|
|
| 10 |
A" |
1078 |
1078 |
|
|
|
|
| 11 |
A" |
764 |
764 |
|
|
|
|
| 12 |
A" |
357 |
357 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8438.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8438.6 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.