Vibrational Frequencies calculated at CCSD(T)/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 |
A1 |
3231 |
3134 |
|
|
|
|
2 |
A1 |
1565 |
1518 |
|
|
|
|
3 |
A1 |
1364 |
1323 |
|
|
|
|
4 |
A2 |
1248 |
1210 |
|
|
|
|
5 |
B2 |
3145 |
3051 |
|
|
|
|
6 |
B2 |
1554 |
1507 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6053.6 cm
-1
Scaled (by 0.9699) Zero Point Vibrational Energy (zpe) 5871.4 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.