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' |
3171 |
3020 |
12.53 |
|
|
|
| 2 |
A' |
1520 |
1447 |
9.12 |
|
|
|
| 3 |
A' |
1197 |
1140 |
93.77 |
|
|
|
| 4 |
A' |
714 |
680 |
28.35 |
|
|
|
| 5 |
A" |
3316 |
3158 |
22.75 |
|
|
|
| 6 |
A" |
1197 |
1139 |
7.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5556.6 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 5291.5 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.