Vibrational Frequencies calculated at CCSD=FULL/6-31G(2df,p)
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
3190 |
3004 |
10.68 |
|
|
|
| 2 |
A' |
1517 |
1428 |
7.95 |
|
|
|
| 3 |
A' |
1242 |
1169 |
94.74 |
|
|
|
| 4 |
A' |
680 |
640 |
30.50 |
|
|
|
| 5 |
A" |
3336 |
3142 |
12.99 |
|
|
|
| 6 |
A" |
1214 |
1143 |
8.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5589.4 cm
-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 5262.9 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.