Vibrational Frequencies calculated at CCSD(T)/cc-pCVDZ
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 |
3211 |
3118 |
|
|
|
|
2 |
A1 |
2157 |
2094 |
|
|
|
|
3 |
A1 |
1433 |
1391 |
|
|
|
|
4 |
A1 |
1181 |
1147 |
|
|
|
|
5 |
B1 |
554 |
538 |
|
|
|
|
6 |
B1 |
260 |
252 |
|
|
|
|
7 |
B2 |
3354 |
3256 |
|
|
|
|
8 |
B2 |
1106 |
1074 |
|
|
|
|
9 |
B2 |
399 |
387 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6826.8 cm
-1
Scaled (by 0.9709) Zero Point Vibrational Energy (zpe) 6628.2 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.