Vibrational Frequencies calculated at MP2=FULL/3-21G*
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3247 |
3078 |
20.96 |
|
|
|
| 2 |
A1 |
2239 |
2122 |
202.31 |
|
|
|
| 3 |
A1 |
1478 |
1401 |
22.15 |
|
|
|
| 4 |
A1 |
1077 |
1021 |
5.29 |
|
|
|
| 5 |
B1 |
536 |
508 |
3.05 |
|
|
|
| 6 |
B1 |
265 |
251 |
238.21 |
|
|
|
| 7 |
B2 |
3380 |
3204 |
0.36 |
|
|
|
| 8 |
B2 |
1165 |
1104 |
0.29 |
|
|
|
| 9 |
B2 |
437 |
414 |
0.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6911.6 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 6552.2 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.