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' |
3114 |
3018 |
19.82 |
|
|
|
2 |
A' |
1563 |
1515 |
1.34 |
|
|
|
3 |
A' |
1373 |
1330 |
67.56 |
|
|
|
4 |
A' |
1088 |
1054 |
106.06 |
|
|
|
5 |
A' |
599 |
581 |
49.03 |
|
|
|
6 |
A' |
282 |
273 |
0.99 |
|
|
|
7 |
A" |
3186 |
3088 |
16.99 |
|
|
|
8 |
A" |
1255 |
1216 |
1.68 |
|
|
|
9 |
A" |
936 |
908 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6697.7 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 6491.5 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.