Vibrational Frequencies calculated at CCSD/aug-cc-pVDZ
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 |
3241 |
3122 |
33.96 |
|
|
|
2 |
A1 |
1623 |
1564 |
1.31 |
|
|
|
3 |
A1 |
1373 |
1322 |
0.96 |
|
|
|
4 |
A2 |
1257 |
1211 |
0.00 |
|
|
|
5 |
B2 |
3155 |
3039 |
48.71 |
|
|
|
6 |
B2 |
1555 |
1498 |
51.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6101.7 cm
-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 5878.4 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.