Vibrational Frequencies calculated at MP3=FULL/6-311+G(3df,2p)
| 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' |
3686 |
3686 |
34.55 |
|
|
|
| 2 |
A' |
3555 |
3555 |
0.20 |
|
|
|
| 3 |
A' |
2994 |
2994 |
88.82 |
|
|
|
| 4 |
A' |
1726 |
1726 |
31.17 |
|
|
|
| 5 |
A' |
1481 |
1481 |
19.42 |
|
|
|
| 6 |
A' |
1425 |
1425 |
18.95 |
|
|
|
| 7 |
A' |
1092 |
1092 |
18.58 |
|
|
|
| 8 |
A" |
1178 |
1178 |
10.09 |
|
|
|
| 9 |
A" |
827 |
827 |
157.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8982.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8982.0 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.