Vibrational Frequencies calculated at CCSD=FULL/TZVP
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 |
3488 |
3305 |
7.97 |
|
|
|
2 |
A1 |
1412 |
1338 |
20.06 |
|
|
|
3 |
A1 |
604 |
573 |
11.52 |
|
|
|
4 |
E |
3588 |
3400 |
57.07 |
|
|
|
4 |
E |
3588 |
3400 |
57.08 |
|
|
|
5 |
E |
1644 |
1558 |
29.54 |
|
|
|
5 |
E |
1644 |
1558 |
29.54 |
|
|
|
6 |
E |
852 |
807 |
34.70 |
|
|
|
6 |
E |
852 |
807 |
34.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8835.0 cm
-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 8371.2 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.