Vibrational Frequencies calculated at QCISD/6-31G(2df,p)
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' |
3283 |
3110 |
0.36 |
|
|
|
2 |
A' |
3186 |
3018 |
2.39 |
|
|
|
3 |
A' |
2409 |
2282 |
79.62 |
|
|
|
4 |
A' |
1476 |
1399 |
0.30 |
|
|
|
5 |
A' |
1052 |
996 |
26.85 |
|
|
|
6 |
A' |
1002 |
950 |
0.16 |
|
|
|
7 |
A' |
750 |
711 |
0.72 |
|
|
|
8 |
A" |
923 |
874 |
34.94 |
|
|
|
9 |
A" |
864 |
818 |
24.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7472.1 cm
-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 7079.0 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.