Vibrational Frequencies calculated at QCISD/6-31G*
| 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' |
3762 |
3583 |
62.96 |
|
|
|
| 2 |
A' |
3282 |
3126 |
6.59 |
|
|
|
| 3 |
A' |
3163 |
3012 |
3.67 |
|
|
|
| 4 |
A' |
1734 |
1652 |
0.25 |
|
|
|
| 5 |
A' |
1486 |
1415 |
19.73 |
|
|
|
| 6 |
A' |
1386 |
1320 |
79.94 |
|
|
|
| 7 |
A' |
1210 |
1152 |
9.76 |
|
|
|
| 8 |
A' |
939 |
895 |
86.43 |
|
|
|
| 9 |
A' |
537 |
511 |
7.59 |
|
|
|
| 10 |
A" |
976 |
929 |
35.07 |
|
|
|
| 11 |
A" |
799 |
761 |
4.08 |
|
|
|
| 12 |
A" |
412 |
393 |
149.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9842.9 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 9373.4 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.