Vibrational Frequencies calculated at MP3=FULL/TZVP
| 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' |
3223 |
3009 |
2.79 |
|
|
|
| 2 |
A' |
3149 |
2940 |
7.43 |
|
|
|
| 3 |
A' |
1998 |
1866 |
350.90 |
|
|
|
| 4 |
A' |
1552 |
1449 |
1.55 |
|
|
|
| 5 |
A' |
1255 |
1172 |
15.02 |
|
|
|
| 6 |
A' |
881 |
823 |
522.48 |
|
|
|
| 7 |
A' |
716 |
669 |
85.96 |
|
|
|
| 8 |
A' |
474 |
442 |
33.56 |
|
|
|
| 9 |
A" |
3337 |
3116 |
2.20 |
|
|
|
| 10 |
A" |
1178 |
1100 |
9.27 |
|
|
|
| 11 |
A" |
996 |
930 |
8.37 |
|
|
|
| 12 |
A" |
341 |
319 |
5.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9550.4 cm
-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 8917.2 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.