Vibrational Frequencies calculated at CCD/aug-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 |
A1 |
3163 |
3027 |
9.26 |
|
|
|
| 2 |
A1 |
2840 |
2718 |
18.55 |
|
|
|
| 3 |
A1 |
1510 |
1445 |
47.56 |
|
|
|
| 4 |
A1 |
1295 |
1239 |
3.04 |
|
|
|
| 5 |
B1 |
743 |
711 |
73.43 |
|
|
|
| 6 |
B1 |
634 |
607 |
0.93 |
|
|
|
| 7 |
B2 |
3236 |
3097 |
0.71 |
|
|
|
| 8 |
B2 |
923 |
883 |
37.85 |
|
|
|
| 9 |
B2 |
423 |
405 |
0.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7383.3 cm
-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 7065.8 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.