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 |
A |
3680 |
3537 |
48.93 |
|
|
|
| 2 |
A |
3469 |
3334 |
26.95 |
|
|
|
| 3 |
A |
1611 |
1548 |
51.10 |
|
|
|
| 4 |
A |
1305 |
1254 |
8.74 |
|
|
|
| 5 |
A |
1086 |
1044 |
90.98 |
|
|
|
| 6 |
A |
939 |
902 |
113.64 |
|
|
|
| 7 |
A |
674 |
647 |
15.94 |
|
|
|
| 8 |
A |
555 |
533 |
0.65 |
|
|
|
| 9 |
A |
174 |
167 |
366.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6745.4 cm
-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 6483.0 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.