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' |
3227 |
3088 |
0.11 |
|
|
|
| 2 |
A' |
3213 |
3074 |
4.18 |
|
|
|
| 3 |
A' |
2048 |
1960 |
319.47 |
|
|
|
| 4 |
A' |
1524 |
1459 |
6.68 |
|
|
|
| 5 |
A' |
1173 |
1122 |
11.97 |
|
|
|
| 6 |
A' |
789 |
755 |
612.00 |
|
|
|
| 7 |
A' |
580 |
555 |
167.98 |
|
|
|
| 8 |
A' |
466 |
446 |
15.26 |
|
|
|
| 9 |
A" |
3336 |
3192 |
5.62 |
|
|
|
| 10 |
A" |
1183 |
1132 |
4.90 |
|
|
|
| 11 |
A" |
964 |
922 |
10.67 |
|
|
|
| 12 |
A" |
375 |
358 |
7.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9439.1 cm
-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 9031.3 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.