Vibrational Frequencies calculated at QCISD/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 |
1644 |
1571 |
17.42 |
|
|
|
2 |
A1 |
986 |
942 |
77.90 |
|
|
|
3 |
A1 |
359 |
343 |
0.75 |
|
|
|
4 |
A2 |
574 |
549 |
0.00 |
|
|
|
5 |
B2 |
1023 |
978 |
84.52 |
|
|
|
6 |
B2 |
796 |
761 |
68.75 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2691.6 cm
-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 2571.8 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.