Vibrational Frequencies calculated at MP3=FULL/6-31G*
| 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' |
3214 |
3016 |
9.73 |
|
|
|
| 2 |
A' |
3120 |
2928 |
13.26 |
|
|
|
| 3 |
A' |
2458 |
2306 |
83.65 |
|
|
|
| 4 |
A' |
1536 |
1442 |
6.05 |
|
|
|
| 5 |
A' |
1414 |
1327 |
0.69 |
|
|
|
| 6 |
A' |
1143 |
1073 |
20.59 |
|
|
|
| 7 |
A' |
1043 |
978 |
52.32 |
|
|
|
| 8 |
A' |
770 |
722 |
1.04 |
|
|
|
| 9 |
A' |
715 |
671 |
7.69 |
|
|
|
| 10 |
A" |
3205 |
3007 |
8.49 |
|
|
|
| 11 |
A" |
2468 |
2315 |
114.45 |
|
|
|
| 12 |
A" |
1540 |
1445 |
8.15 |
|
|
|
| 13 |
A" |
1076 |
1009 |
21.99 |
|
|
|
| 14 |
A" |
715 |
671 |
1.93 |
|
|
|
| 15 |
A" |
243 |
228 |
2.66 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12329.2 cm
-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 11568.5 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.