Vibrational Frequencies calculated at MP2=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 |
A1 |
2917 |
2772 |
309.95 |
|
|
|
| 2 |
A1 |
1501 |
1426 |
113.74 |
|
|
|
| 3 |
A1 |
1226 |
1166 |
293.73 |
|
|
|
| 4 |
A1 |
486 |
462 |
32.01 |
|
|
|
| 5 |
E |
2956 |
2810 |
169.33 |
|
|
|
| 5 |
E |
2956 |
2810 |
169.33 |
|
|
|
| 6 |
E |
1497 |
1422 |
2.97 |
|
|
|
| 6 |
E |
1497 |
1422 |
2.97 |
|
|
|
| 7 |
E |
1197 |
1138 |
0.35 |
|
|
|
| 7 |
E |
1197 |
1138 |
0.35 |
|
|
|
| 8 |
E |
139 |
133 |
37.03 |
|
|
|
| 8 |
E |
139 |
133 |
37.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8854.8 cm
-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 8415.6 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.