Vibrational Frequencies calculated at CCSD(T)=FULL/cc-pCVTZ
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 |
3213 |
3105 |
|
|
|
|
2 |
A1 |
2158 |
2085 |
|
|
|
|
3 |
A1 |
1450 |
1401 |
|
|
|
|
4 |
A1 |
1189 |
1149 |
|
|
|
|
5 |
B1 |
572 |
553 |
|
|
|
|
6 |
B1 |
368 |
356 |
|
|
|
|
7 |
B2 |
3347 |
3234 |
|
|
|
|
8 |
B2 |
1121 |
1083 |
|
|
|
|
9 |
B2 |
417 |
403 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6917.3 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 6684.1 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.