Vibrational Frequencies calculated at CCSD(T)/cc-pVQZ
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' |
3233 |
3135 |
|
|
|
|
2 |
A' |
3136 |
3041 |
|
|
|
|
3 |
A' |
2374 |
2302 |
|
|
|
|
4 |
A' |
1453 |
1409 |
|
|
|
|
5 |
A' |
1034 |
1003 |
|
|
|
|
6 |
A' |
984 |
954 |
|
|
|
|
7 |
A' |
741 |
719 |
|
|
|
|
8 |
A" |
897 |
870 |
|
|
|
|
9 |
A" |
843 |
817 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7347.5 cm
-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 7124.9 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.