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 |
2983 |
2833 |
45.54 |
|
|
|
| 2 |
A1 |
1835 |
1743 |
71.99 |
|
|
|
| 3 |
A1 |
1580 |
1500 |
5.66 |
|
|
|
| 4 |
B1 |
1204 |
1144 |
2.64 |
|
|
|
| 5 |
B2 |
3050 |
2897 |
131.11 |
|
|
|
| 6 |
B2 |
1298 |
1232 |
12.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5974.8 cm
-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 5674.9 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.