Vibrational Frequencies calculated at CCD/aug-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 |
2638 |
2544 |
37.79 |
|
|
|
| 2 |
A1 |
2175 |
2098 |
108.10 |
|
|
|
| 3 |
A1 |
1389 |
1340 |
55.52 |
|
|
|
| 4 |
A1 |
1001 |
965 |
0.17 |
|
|
|
| 5 |
A2 |
839 |
809 |
0.00 |
|
|
|
| 6 |
B1 |
2758 |
2660 |
83.40 |
|
|
|
| 7 |
B1 |
1049 |
1012 |
2.13 |
|
|
|
| 8 |
B2 |
2037 |
1964 |
0.56 |
|
|
|
| 9 |
B2 |
734 |
708 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7309.5 cm
-1
Scaled (by 0.9645) Zero Point Vibrational Energy (zpe) 7050.0 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.