Vibrational Frequencies calculated at MP3/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 |
A1 |
2981 |
2826 |
45.57 |
|
|
|
| 2 |
A1 |
1872 |
1775 |
85.02 |
|
|
|
| 3 |
A1 |
1563 |
1481 |
3.61 |
|
|
|
| 4 |
B1 |
1208 |
1145 |
2.85 |
|
|
|
| 5 |
B2 |
3054 |
2895 |
140.19 |
|
|
|
| 6 |
B2 |
1291 |
1224 |
19.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5984.5 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 5672.7 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.