Vibrational Frequencies calculated at MP3/cc-pVTZ
| 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' |
3929 |
3712 |
164.29 |
|
|
|
| 2 |
A' |
3209 |
3031 |
8.15 |
|
|
|
| 3 |
A' |
1820 |
1719 |
380.73 |
|
|
|
| 4 |
A' |
1383 |
1307 |
2.56 |
|
|
|
| 5 |
A' |
1032 |
975 |
166.93 |
|
|
|
| 6 |
A' |
955 |
902 |
15.12 |
|
|
|
| 7 |
A' |
659 |
623 |
76.16 |
|
|
|
| 8 |
A' |
364 |
344 |
15.24 |
|
|
|
| 9 |
A" |
3290 |
3108 |
0.28 |
|
|
|
| 10 |
A" |
800 |
755 |
40.24 |
|
|
|
| 11 |
A" |
608 |
575 |
83.66 |
|
|
|
| 12 |
A" |
329 |
311 |
1.83 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9188.4 cm
-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 8680.3 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.