Vibrational Frequencies calculated at CCD/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 |
2665 |
2488 |
33.79 |
|
|
|
| 2 |
A1 |
2184 |
2039 |
99.83 |
|
|
|
| 3 |
A1 |
1428 |
1333 |
58.66 |
|
|
|
| 4 |
A1 |
1029 |
960 |
0.45 |
|
|
|
| 5 |
A2 |
858 |
801 |
0.00 |
|
|
|
| 6 |
B1 |
2788 |
2603 |
78.33 |
|
|
|
| 7 |
B1 |
1075 |
1004 |
1.24 |
|
|
|
| 8 |
B2 |
2087 |
1948 |
0.08 |
|
|
|
| 9 |
B2 |
735 |
686 |
0.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7423.6 cm
-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 6931.4 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.