Vibrational Frequencies calculated at QCISD(T)/cc-pVTZ-PP
| 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' |
3106 |
3106 |
|
|
|
|
| 2 |
A' |
1498 |
1498 |
|
|
|
|
| 3 |
A' |
1310 |
1310 |
|
|
|
|
| 4 |
A' |
1099 |
1099 |
|
|
|
|
| 5 |
A' |
585 |
585 |
|
|
|
|
| 6 |
A' |
271 |
271 |
|
|
|
|
| 7 |
A" |
3189 |
3189 |
|
|
|
|
| 8 |
A" |
1254 |
1254 |
|
|
|
|
| 9 |
A" |
871 |
871 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6591.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6591.1 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.