Vibrational Frequencies calculated at CCSD/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' |
3286 |
3107 |
0.30 |
|
|
|
| 2 |
A' |
3189 |
3016 |
2.36 |
|
|
|
| 3 |
A' |
2411 |
2280 |
78.97 |
|
|
|
| 4 |
A' |
1478 |
1398 |
0.42 |
|
|
|
| 5 |
A' |
1053 |
996 |
27.02 |
|
|
|
| 6 |
A' |
1008 |
953 |
0.30 |
|
|
|
| 7 |
A' |
751 |
710 |
0.70 |
|
|
|
| 8 |
A" |
924 |
873 |
35.20 |
|
|
|
| 9 |
A" |
865 |
818 |
24.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7482.7 cm
-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 7074.9 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.