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 |
2663 |
2549 |
33.86 |
|
|
|
| 2 |
A1 |
2183 |
2089 |
101.72 |
|
|
|
| 3 |
A1 |
1428 |
1366 |
55.14 |
|
|
|
| 4 |
A1 |
1026 |
982 |
0.20 |
|
|
|
| 5 |
A2 |
848 |
812 |
0.00 |
|
|
|
| 6 |
B1 |
2786 |
2666 |
78.17 |
|
|
|
| 7 |
B1 |
1069 |
1023 |
1.34 |
|
|
|
| 8 |
B2 |
2085 |
1995 |
0.19 |
|
|
|
| 9 |
B2 |
731 |
699 |
0.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7408.8 cm
-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 7090.2 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.