Vibrational Frequencies calculated at MP3=FULL/cc-pVTZ
| 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' |
3680 |
3432 |
29.79 |
|
|
|
| 2 |
A' |
3558 |
3318 |
0.02 |
|
|
|
| 3 |
A' |
2996 |
2794 |
101.65 |
|
|
|
| 4 |
A' |
1734 |
1617 |
27.28 |
|
|
|
| 5 |
A' |
1488 |
1388 |
14.91 |
|
|
|
| 6 |
A' |
1432 |
1335 |
18.46 |
|
|
|
| 7 |
A' |
1088 |
1015 |
18.70 |
|
|
|
| 8 |
A" |
1192 |
1112 |
12.05 |
|
|
|
| 9 |
A" |
832 |
776 |
158.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8999.6 cm
-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 8393.0 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.