Vibrational Frequencies calculated at CCSD/6-31G(2df,p)
| 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 |
3085 |
2917 |
0.00 |
|
|
|
| 2 |
E |
1595 |
1508 |
0.00 |
|
|
|
| 2 |
E |
1595 |
1508 |
0.00 |
|
|
|
| 3 |
T2 |
3210 |
3035 |
17.87 |
|
|
|
| 3 |
T2 |
3210 |
3035 |
17.87 |
|
|
|
| 3 |
T2 |
3210 |
3035 |
17.87 |
|
|
|
| 4 |
T2 |
1375 |
1300 |
11.18 |
|
|
|
| 4 |
T2 |
1375 |
1300 |
11.18 |
|
|
|
| 4 |
T2 |
1375 |
1300 |
11.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10014.6 cm
-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 9468.8 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.