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 |
3419 |
3240 |
0.36 |
|
|
|
2 |
A1 |
1663 |
1575 |
41.77 |
|
|
|
3 |
A1 |
1455 |
1379 |
23.26 |
|
|
|
4 |
B1 |
743 |
704 |
192.75 |
|
|
|
5 |
B2 |
3488 |
3305 |
6.28 |
|
|
|
6 |
B2 |
1050 |
995 |
0.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5909.0 cm
-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 5598.8 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.