Vibrational Frequencies calculated at QCISD/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 |
A' |
3114 |
2965 |
42.42 |
|
|
|
| 2 |
A' |
1495 |
1424 |
62.40 |
|
|
|
| 3 |
A' |
1316 |
1253 |
85.12 |
|
|
|
| 4 |
A' |
1177 |
1121 |
59.30 |
|
|
|
| 5 |
A' |
600 |
571 |
31.56 |
|
|
|
| 6 |
A" |
1036 |
987 |
0.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4368.6 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 4160.3 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.