Vibrational Frequencies calculated at QCISD/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' |
3298 |
3157 |
0.14 |
|
|
|
| 2 |
A' |
3192 |
3056 |
2.09 |
|
|
|
| 3 |
A' |
1739 |
1665 |
131.72 |
|
|
|
| 4 |
A' |
1434 |
1373 |
4.13 |
|
|
|
| 5 |
A' |
1239 |
1186 |
194.46 |
|
|
|
| 6 |
A' |
983 |
941 |
37.66 |
|
|
|
| 7 |
A' |
713 |
683 |
43.33 |
|
|
|
| 8 |
A' |
438 |
420 |
2.03 |
|
|
|
| 9 |
A' |
378 |
362 |
0.04 |
|
|
|
| 10 |
A" |
849 |
813 |
69.86 |
|
|
|
| 11 |
A" |
733 |
702 |
0.32 |
|
|
|
| 12 |
A" |
521 |
499 |
0.32 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7758.5 cm
-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 7428.0 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.