Vibrational Frequencies calculated at CID/6-311G*
| 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' |
3614 |
3358 |
16.44 |
|
|
|
| 2 |
A' |
3254 |
3023 |
6.76 |
|
|
|
| 3 |
A' |
2189 |
2034 |
381.22 |
|
|
|
| 4 |
A' |
1504 |
1398 |
2.95 |
|
|
|
| 5 |
A' |
1199 |
1114 |
40.11 |
|
|
|
| 6 |
A' |
1099 |
1021 |
207.49 |
|
|
|
| 7 |
A' |
763 |
709 |
107.65 |
|
|
|
| 8 |
A' |
493 |
458 |
25.33 |
|
|
|
| 9 |
A" |
3350 |
3113 |
0.05 |
|
|
|
| 10 |
A" |
1059 |
984 |
0.62 |
|
|
|
| 11 |
A" |
958 |
890 |
64.80 |
|
|
|
| 12 |
A" |
437 |
406 |
0.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9958.6 cm
-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 9252.5 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.