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 |
A1 |
2997 |
2930 |
|
|
|
|
| 2 |
A1 |
1659 |
1623 |
|
|
|
|
| 3 |
A1 |
1370 |
1339 |
|
|
|
|
| 4 |
B1 |
960 |
938 |
|
|
|
|
| 5 |
B2 |
3075 |
3007 |
|
|
|
|
| 6 |
B2 |
929 |
908 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5494.7 cm
-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 5372.7 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.