Vibrational Frequencies calculated at QCISD(T)/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 |
A1 |
3083 |
2924 |
|
|
|
|
| 2 |
A1 |
1498 |
1421 |
|
|
|
|
| 3 |
A1 |
1064 |
1009 |
|
|
|
|
| 4 |
B1 |
1005 |
954 |
|
|
|
|
| 5 |
B2 |
3173 |
3010 |
|
|
|
|
| 6 |
B2 |
1003 |
951 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5412.9 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 5134.7 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.