Vibrational Frequencies calculated at QCISD/6-311G**
| 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' |
3086 |
2944 |
48.87 |
|
|
|
| 2 |
A' |
1493 |
1424 |
67.16 |
|
|
|
| 3 |
A' |
1309 |
1248 |
84.93 |
|
|
|
| 4 |
A' |
1128 |
1076 |
83.39 |
|
|
|
| 5 |
A' |
609 |
581 |
31.93 |
|
|
|
| 6 |
A" |
1045 |
997 |
0.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4334.7 cm
-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 4135.7 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.