Vibrational Frequencies calculated at CID/6-311+G(3df,2p)
| 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' |
3241 |
2995 |
2.21 |
|
|
|
| 2 |
A' |
3182 |
2940 |
3.11 |
|
|
|
| 3 |
A' |
2017 |
1864 |
339.84 |
|
|
|
| 4 |
A' |
1575 |
1456 |
0.93 |
|
|
|
| 5 |
A' |
1275 |
1178 |
16.45 |
|
|
|
| 6 |
A' |
944 |
872 |
453.01 |
|
|
|
| 7 |
A' |
853 |
788 |
71.68 |
|
|
|
| 8 |
A' |
505 |
467 |
47.69 |
|
|
|
| 9 |
A" |
3355 |
3100 |
1.07 |
|
|
|
| 10 |
A" |
1203 |
1111 |
10.24 |
|
|
|
| 11 |
A" |
1021 |
943 |
10.86 |
|
|
|
| 12 |
A" |
349 |
323 |
4.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9759.7 cm
-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 9018.0 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.