Vibrational Frequencies calculated at MP2/6-31G(2df,p)
| 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 |
2733 |
2581 |
32.45 |
|
|
|
| 2 |
A1 |
2258 |
2133 |
83.01 |
|
|
|
| 3 |
A1 |
1447 |
1367 |
61.03 |
|
|
|
| 4 |
A1 |
1047 |
988 |
1.02 |
|
|
|
| 5 |
A2 |
881 |
832 |
0.00 |
|
|
|
| 6 |
B1 |
2859 |
2700 |
60.70 |
|
|
|
| 7 |
B1 |
1088 |
1027 |
0.38 |
|
|
|
| 8 |
B2 |
2161 |
2041 |
5.54 |
|
|
|
| 9 |
B2 |
755 |
714 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7613.9 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 7191.3 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.