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' |
1927 |
1855 |
379.70 |
|
|
|
2 |
A' |
1144 |
1101 |
401.36 |
|
|
|
3 |
A' |
780 |
750 |
80.54 |
|
|
|
4 |
A' |
510 |
491 |
0.53 |
|
|
|
5 |
A' |
414 |
399 |
0.49 |
|
|
|
6 |
A" |
683 |
657 |
16.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2729.3 cm
-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 2626.7 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.