Vibrational Frequencies calculated at MP3/6-31G*
| 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' |
3350 |
3145 |
1.96 |
|
|
|
| 2 |
A' |
3232 |
3034 |
2.44 |
|
|
|
| 3 |
A' |
3024 |
2838 |
89.12 |
|
|
|
| 4 |
A' |
1736 |
1629 |
73.63 |
|
|
|
| 5 |
A' |
1513 |
1420 |
13.94 |
|
|
|
| 6 |
A' |
1463 |
1374 |
8.44 |
|
|
|
| 7 |
A' |
1166 |
1094 |
43.18 |
|
|
|
| 8 |
A' |
988 |
927 |
6.10 |
|
|
|
| 9 |
A' |
516 |
485 |
15.98 |
|
|
|
| 10 |
A" |
1047 |
983 |
2.22 |
|
|
|
| 11 |
A" |
717 |
673 |
46.40 |
|
|
|
| 12 |
A" |
431 |
405 |
1.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9591.7 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 9002.8 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.