Vibrational Frequencies calculated at MP2=FULL/Sadlej_pVTZ
| 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' |
3514 |
3514 |
0.88 |
|
|
|
| 2 |
A' |
3112 |
3112 |
28.64 |
|
|
|
| 3 |
A' |
3017 |
3017 |
69.51 |
|
|
|
| 4 |
A' |
1656 |
1656 |
20.27 |
|
|
|
| 5 |
A' |
1498 |
1498 |
5.88 |
|
|
|
| 6 |
A' |
1451 |
1451 |
2.63 |
|
|
|
| 7 |
A' |
1171 |
1171 |
7.39 |
|
|
|
| 8 |
A' |
1081 |
1081 |
12.15 |
|
|
|
| 9 |
A' |
858 |
858 |
124.55 |
|
|
|
| 10 |
A" |
3613 |
3613 |
3.00 |
|
|
|
| 11 |
A" |
3154 |
3154 |
22.91 |
|
|
|
| 12 |
A" |
1516 |
1516 |
3.64 |
|
|
|
| 13 |
A" |
1343 |
1343 |
0.12 |
|
|
|
| 14 |
A" |
971 |
971 |
0.02 |
|
|
|
| 15 |
A" |
318 |
318 |
31.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14135.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14135.9 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.