Vibrational Frequencies calculated at MP2/6-31G*
| 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' |
3307 |
3119 |
1.18 |
|
|
|
| 2 |
A' |
3208 |
3025 |
2.07 |
|
|
|
| 3 |
A' |
2470 |
2329 |
122.43 |
|
|
|
| 4 |
A' |
1520 |
1433 |
0.81 |
|
|
|
| 5 |
A' |
1074 |
1013 |
38.76 |
|
|
|
| 6 |
A' |
1010 |
953 |
2.51 |
|
|
|
| 7 |
A' |
779 |
734 |
0.58 |
|
|
|
| 8 |
A" |
937 |
884 |
40.51 |
|
|
|
| 9 |
A" |
876 |
826 |
43.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7590.1 cm
-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 7157.5 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.