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 |
1760 |
1721 |
|
|
|
|
2 |
A1 |
958 |
936 |
|
|
|
|
3 |
A1 |
387 |
379 |
|
|
|
|
4 |
A1 |
236 |
230 |
|
|
|
|
5 |
A2 |
234 |
229 |
|
|
|
|
6 |
B1 |
129 |
126 |
|
|
|
|
7 |
B2 |
1708 |
1670 |
|
|
|
|
8 |
B2 |
690 |
675 |
|
|
|
|
9 |
B2 |
376 |
368 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3239.0 cm
-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 3167.1 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.