Vibrational Frequencies calculated at CCSD/cc-pVTZ
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' |
3166 |
2980 |
12.02 |
|
|
|
2 |
A' |
1505 |
1417 |
6.70 |
|
|
|
3 |
A' |
1220 |
1148 |
111.10 |
|
|
|
4 |
A' |
612 |
576 |
38.56 |
|
|
|
5 |
A" |
3318 |
3123 |
9.47 |
|
|
|
6 |
A" |
1197 |
1127 |
8.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5509.0 cm
-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 5185.1 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.