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 |
A' |
844 |
817 |
99.55 |
|
|
|
2 |
A' |
581 |
563 |
9.50 |
|
|
|
3 |
A' |
335 |
324 |
14.46 |
|
|
|
4 |
A' |
131 |
127 |
10.01 |
|
|
|
5 |
A" |
719 |
696 |
563.68 |
|
|
|
6 |
A" |
430 |
416 |
0.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1519.4 cm
-1
Scaled (by 0.9687) Zero Point Vibrational Energy (zpe) 1471.8 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.