Vibrational Frequencies calculated at CCD/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 |
3241 |
3101 |
18.13 |
|
|
|
| 2 |
A1 |
2320 |
2219 |
486.09 |
|
|
|
| 3 |
A1 |
1452 |
1389 |
31.29 |
|
|
|
| 4 |
A1 |
1216 |
1164 |
3.82 |
|
|
|
| 5 |
B1 |
584 |
559 |
1.84 |
|
|
|
| 6 |
B1 |
303 |
290 |
148.27 |
|
|
|
| 7 |
B2 |
3383 |
3237 |
1.94 |
|
|
|
| 8 |
B2 |
1126 |
1077 |
2.23 |
|
|
|
| 9 |
B2 |
427 |
408 |
1.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7026.3 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 6722.0 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.