Vibrational Frequencies calculated at MP3=FULL/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' |
3961 |
3694 |
47.44 |
|
|
|
| 2 |
A' |
3547 |
3308 |
0.39 |
|
|
|
| 3 |
A' |
1708 |
1593 |
15.56 |
|
|
|
| 4 |
A' |
1449 |
1351 |
29.90 |
|
|
|
| 5 |
A' |
1182 |
1102 |
134.40 |
|
|
|
| 6 |
A' |
1007 |
939 |
11.34 |
|
|
|
| 7 |
A" |
3625 |
3380 |
1.47 |
|
|
|
| 8 |
A" |
1367 |
1275 |
0.15 |
|
|
|
| 9 |
A" |
426 |
398 |
174.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9135.6 cm
-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 8519.9 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.