Vibrational Frequencies calculated at QCISD/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' |
3177 |
3010 |
10.76 |
|
|
|
| 2 |
A' |
1510 |
1431 |
7.11 |
|
|
|
| 3 |
A' |
1226 |
1162 |
91.22 |
|
|
|
| 4 |
A' |
681 |
645 |
30.79 |
|
|
|
| 5 |
A" |
3325 |
3150 |
13.25 |
|
|
|
| 6 |
A" |
1207 |
1143 |
8.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5562.5 cm
-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 5270.0 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.