Vibrational Frequencies calculated at MP2/3-21G
| 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 |
1216 |
1161 |
1.29 |
|
|
|
| 2 |
A1 |
887 |
847 |
55.81 |
|
|
|
| 3 |
A1 |
395 |
377 |
0.64 |
|
|
|
| 4 |
A1 |
197 |
188 |
0.04 |
|
|
|
| 5 |
A2 |
203 |
194 |
0.00 |
|
|
|
| 6 |
B1 |
115 |
110 |
0.02 |
|
|
|
| 7 |
B2 |
1171 |
1118 |
107.59 |
|
|
|
| 8 |
B2 |
595 |
568 |
7.47 |
|
|
|
| 9 |
B2 |
439 |
419 |
825.75 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2608.5 cm
-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 2489.8 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.