Vibrational Frequencies calculated at CCSD/cc-pV(T+d)Z
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' |
1183 |
1183 |
83.23 |
|
|
|
2 |
A' |
693 |
693 |
190.69 |
|
|
|
3 |
A' |
590 |
590 |
58.67 |
|
|
|
4 |
A' |
443 |
443 |
0.55 |
|
|
|
5 |
A" |
1349 |
1349 |
251.42 |
|
|
|
6 |
A" |
394 |
394 |
10.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2325.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2325.9 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.