Vibrational Frequencies calculated at CCD/TZVP
| 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 |
2991 |
2836 |
51.36 |
|
|
|
| 2 |
A1 |
1845 |
1749 |
78.42 |
|
|
|
| 3 |
A1 |
1593 |
1510 |
6.78 |
|
|
|
| 4 |
B1 |
1222 |
1158 |
2.84 |
|
|
|
| 5 |
B2 |
3065 |
2906 |
113.55 |
|
|
|
| 6 |
B2 |
1310 |
1242 |
13.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6013.5 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 5700.8 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.