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' |
3406 |
3301 |
28.83 |
|
|
|
| 2 |
A' |
1490 |
1444 |
65.08 |
|
|
|
| 3 |
A' |
1160 |
1124 |
221.99 |
|
|
|
| 4 |
A' |
1098 |
1064 |
122.18 |
|
|
|
| 5 |
A' |
805 |
781 |
50.63 |
|
|
|
| 6 |
A' |
578 |
560 |
1.34 |
|
|
|
| 7 |
A' |
480 |
466 |
10.95 |
|
|
|
| 8 |
A" |
633 |
614 |
19.41 |
|
|
|
| 9 |
A" |
451 |
437 |
150.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5050.2 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 4894.7 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.