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' |
3911 |
3710 |
102.19 |
|
|
|
| 2 |
A' |
3304 |
3134 |
3.39 |
|
|
|
| 3 |
A' |
3162 |
2999 |
3.92 |
|
|
|
| 4 |
A' |
1680 |
1594 |
2.99 |
|
|
|
| 5 |
A' |
1467 |
1392 |
16.30 |
|
|
|
| 6 |
A' |
1364 |
1294 |
80.96 |
|
|
|
| 7 |
A' |
1195 |
1133 |
9.67 |
|
|
|
| 8 |
A' |
958 |
909 |
99.52 |
|
|
|
| 9 |
A' |
537 |
510 |
5.83 |
|
|
|
| 10 |
A" |
959 |
910 |
37.05 |
|
|
|
| 11 |
A" |
809 |
767 |
5.73 |
|
|
|
| 12 |
A" |
418 |
397 |
138.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9882.1 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 9374.2 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.