Vibrational Frequencies calculated at CCSD/daug-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 |
3516 |
3516 |
3.03 |
|
|
|
2 |
A1 |
1580 |
1580 |
22.49 |
|
|
|
3 |
A1 |
814 |
814 |
130.54 |
|
|
|
4 |
B1 |
419 |
419 |
111.54 |
|
|
|
5 |
B2 |
3582 |
3582 |
2.37 |
|
|
|
6 |
B2 |
389 |
389 |
104.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5150.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5150.1 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.