Vibrational Frequencies calculated at QCISD(TQ)=FULL/6-31+G**
| 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 |
2714 |
2714 |
|
|
|
|
| 2 |
A1 |
2250 |
2250 |
|
|
|
|
| 3 |
A1 |
1446 |
1446 |
|
|
|
|
| 4 |
A1 |
1054 |
1054 |
|
|
|
|
| 5 |
A2 |
887 |
887 |
|
|
|
|
| 6 |
B1 |
2836 |
2836 |
|
|
|
|
| 7 |
B1 |
1095 |
1095 |
|
|
|
|
| 8 |
B2 |
2096 |
2096 |
|
|
|
|
| 9 |
B2 |
753 |
753 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7566.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7566.1 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.