Vibrational Frequencies calculated at MP2=FULL/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' |
3346 |
3169 |
2.30 |
|
|
|
| 2 |
A' |
3212 |
3042 |
1.64 |
|
|
|
| 3 |
A' |
2956 |
2799 |
136.20 |
|
|
|
| 4 |
A' |
1981 |
1876 |
462.57 |
|
|
|
| 5 |
A' |
1493 |
1414 |
19.28 |
|
|
|
| 6 |
A' |
1452 |
1375 |
9.16 |
|
|
|
| 7 |
A' |
1148 |
1087 |
59.88 |
|
|
|
| 8 |
A' |
950 |
900 |
11.39 |
|
|
|
| 9 |
A' |
511 |
484 |
14.86 |
|
|
|
| 10 |
A" |
1073 |
1016 |
4.91 |
|
|
|
| 11 |
A" |
665 |
630 |
49.55 |
|
|
|
| 12 |
A" |
362 |
343 |
0.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9574.0 cm
-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 9067.5 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.