Vibrational Frequencies calculated at MP2=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' |
3484 |
3310 |
9.17 |
|
|
|
| 2 |
A' |
3211 |
3051 |
6.04 |
|
|
|
| 3 |
A' |
2085 |
1981 |
217.06 |
|
|
|
| 4 |
A' |
1503 |
1428 |
6.94 |
|
|
|
| 5 |
A' |
1133 |
1077 |
3.93 |
|
|
|
| 6 |
A' |
991 |
942 |
370.48 |
|
|
|
| 7 |
A' |
777 |
738 |
125.52 |
|
|
|
| 8 |
A' |
412 |
392 |
19.06 |
|
|
|
| 9 |
A" |
3306 |
3141 |
0.43 |
|
|
|
| 10 |
A" |
1068 |
1014 |
0.39 |
|
|
|
| 11 |
A" |
940 |
893 |
77.61 |
|
|
|
| 12 |
A" |
383 |
364 |
1.83 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9646.0 cm
-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 9164.7 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.