Vibrational Frequencies calculated at QCISD/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 |
Σg |
1337 |
1296 |
0.00 |
|
|
|
2 |
Σu |
1654 |
1602 |
295.43 |
|
|
|
3 |
Πu |
560 |
542 |
1.31 |
|
|
|
3 |
Πu |
443 |
430 |
8.80 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1997.1 cm
-1
Scaled (by 0.9687) Zero Point Vibrational Energy (zpe) 1934.6 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.