Vibrational Frequencies calculated at CCSD=FULL/6-31G
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 |
2981 |
2981 |
29.27 |
|
|
|
2 |
A1 |
1700 |
1700 |
29.95 |
|
|
|
3 |
A1 |
1540 |
1540 |
17.44 |
|
|
|
4 |
B1 |
1173 |
1173 |
6.62 |
|
|
|
5 |
B2 |
3058 |
3058 |
118.86 |
|
|
|
6 |
B2 |
1276 |
1276 |
10.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5863.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5863.7 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.