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' |
3205 |
3028 |
3.06 |
|
|
|
| 2 |
A' |
3142 |
2968 |
3.46 |
|
|
|
| 3 |
A' |
1999 |
1888 |
351.09 |
|
|
|
| 4 |
A' |
1538 |
1453 |
1.41 |
|
|
|
| 5 |
A' |
1250 |
1180 |
13.82 |
|
|
|
| 6 |
A' |
883 |
834 |
490.86 |
|
|
|
| 7 |
A' |
759 |
717 |
78.52 |
|
|
|
| 8 |
A' |
494 |
466 |
48.26 |
|
|
|
| 9 |
A" |
3319 |
3135 |
1.11 |
|
|
|
| 10 |
A" |
1174 |
1109 |
8.50 |
|
|
|
| 11 |
A" |
991 |
937 |
11.07 |
|
|
|
| 12 |
A" |
354 |
335 |
3.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9553.4 cm
-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 9025.1 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.