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 |
3399 |
3228 |
0.06 |
|
|
|
| 2 |
A1 |
1682 |
1598 |
40.53 |
|
|
|
| 3 |
A1 |
1465 |
1391 |
19.62 |
|
|
|
| 4 |
B1 |
739 |
702 |
220.72 |
|
|
|
| 5 |
B2 |
3460 |
3286 |
1.97 |
|
|
|
| 6 |
B2 |
1054 |
1001 |
0.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5898.7 cm
-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 5602.6 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.