Vibrational Frequencies calculated at MP3=FULL/cc-pVDZ
| 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' |
3919 |
3685 |
88.93 |
|
|
|
| 2 |
A' |
3312 |
3114 |
4.81 |
|
|
|
| 3 |
A' |
3179 |
2989 |
2.76 |
|
|
|
| 4 |
A' |
1752 |
1648 |
1.53 |
|
|
|
| 5 |
A' |
1478 |
1390 |
24.30 |
|
|
|
| 6 |
A' |
1390 |
1307 |
68.90 |
|
|
|
| 7 |
A' |
1208 |
1136 |
12.77 |
|
|
|
| 8 |
A' |
979 |
920 |
93.02 |
|
|
|
| 9 |
A' |
542 |
509 |
5.86 |
|
|
|
| 10 |
A" |
980 |
922 |
33.07 |
|
|
|
| 11 |
A" |
811 |
762 |
3.52 |
|
|
|
| 12 |
A" |
415 |
390 |
132.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9982.2 cm
-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 9386.2 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.