Vibrational Frequencies calculated at QCISD/STO-3G
| 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' |
3471 |
3471 |
2.48 |
|
|
|
| 2 |
A' |
3335 |
3335 |
0.29 |
|
|
|
| 3 |
A' |
2706 |
2706 |
58.71 |
|
|
|
| 4 |
A' |
1645 |
1645 |
2.53 |
|
|
|
| 5 |
A' |
1209 |
1209 |
28.73 |
|
|
|
| 6 |
A' |
1055 |
1055 |
0.56 |
|
|
|
| 7 |
A' |
870 |
870 |
1.52 |
|
|
|
| 8 |
A" |
941 |
941 |
0.05 |
|
|
|
| 9 |
A" |
875 |
875 |
22.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8053.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8053.1 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.