Vibrational Frequencies calculated at QCISD/TZVP
| 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' |
3190 |
3047 |
1.86 |
|
|
|
| 2 |
A' |
3111 |
2972 |
21.15 |
|
|
|
| 3 |
A' |
1970 |
1882 |
213.72 |
|
|
|
| 4 |
A' |
1536 |
1467 |
1.39 |
|
|
|
| 5 |
A' |
1221 |
1167 |
14.77 |
|
|
|
| 6 |
A' |
936 |
894 |
412.49 |
|
|
|
| 7 |
A' |
724 |
691 |
76.22 |
|
|
|
| 8 |
A' |
460 |
439 |
23.22 |
|
|
|
| 9 |
A" |
3301 |
3154 |
2.85 |
|
|
|
| 10 |
A" |
1167 |
1114 |
9.25 |
|
|
|
| 11 |
A" |
970 |
927 |
7.86 |
|
|
|
| 12 |
A" |
325 |
311 |
5.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9454.9 cm
-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 9032.2 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.