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 |
3111 |
3000 |
37.29 |
|
|
|
| 2 |
A1 |
1528 |
1474 |
0.73 |
|
|
|
| 3 |
A1 |
1119 |
1079 |
100.82 |
|
|
|
| 4 |
A1 |
521 |
502 |
5.54 |
|
|
|
| 5 |
A2 |
1272 |
1226 |
0.00 |
|
|
|
| 6 |
B1 |
3193 |
3079 |
26.31 |
|
|
|
| 7 |
B1 |
1180 |
1138 |
18.19 |
|
|
|
| 8 |
B2 |
1460 |
1408 |
16.16 |
|
|
|
| 9 |
B2 |
1114 |
1075 |
242.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7248.2 cm
-1
Scaled (by 0.9645) Zero Point Vibrational Energy (zpe) 6990.9 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.