Vibrational Frequencies calculated at QCISD/3-21G
| 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 |
3167 |
3070 |
1.93 |
|
|
|
| 2 |
A1 |
1490 |
1444 |
0.11 |
|
|
|
| 3 |
A1 |
610 |
592 |
13.93 |
|
|
|
| 4 |
A1 |
249 |
242 |
0.85 |
|
|
|
| 5 |
A2 |
1149 |
1114 |
0.00 |
|
|
|
| 6 |
B1 |
3265 |
3164 |
0.09 |
|
|
|
| 7 |
B1 |
860 |
834 |
2.10 |
|
|
|
| 8 |
B2 |
1275 |
1235 |
43.57 |
|
|
|
| 9 |
B2 |
661 |
640 |
101.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6363.3 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 6167.4 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.