Vibrational Frequencies calculated at QCISD/aug-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 |
2696 |
2595 |
0.38 |
|
|
|
2 |
A |
909 |
875 |
0.39 |
|
|
|
3 |
A |
525 |
505 |
0.02 |
|
|
|
4 |
A |
428 |
412 |
12.52 |
|
|
|
5 |
B |
2698 |
2596 |
1.88 |
|
|
|
6 |
B |
908 |
874 |
5.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4082.2 cm
-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 3928.7 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.