Vibrational Frequencies calculated at CCSD(T)=FULL/aug-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 |
3739 |
3603 |
|
|
|
|
2 |
A |
3525 |
3397 |
|
|
|
|
3 |
A |
1610 |
1551 |
|
|
|
|
4 |
A |
1559 |
1502 |
|
|
|
|
5 |
A |
1237 |
1192 |
|
|
|
|
6 |
A |
1107 |
1067 |
|
|
|
|
7 |
A |
701 |
675 |
|
|
|
|
8 |
A |
632 |
609 |
|
|
|
|
9 |
A |
137 |
132 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7122.9 cm
-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 6864.3 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.