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' |
3326 |
3167 |
0.06 |
|
|
|
| 2 |
A' |
3225 |
3072 |
2.30 |
|
|
|
| 3 |
A' |
1760 |
1676 |
111.43 |
|
|
|
| 4 |
A' |
1443 |
1374 |
3.24 |
|
|
|
| 5 |
A' |
1248 |
1188 |
179.76 |
|
|
|
| 6 |
A' |
981 |
934 |
31.76 |
|
|
|
| 7 |
A' |
715 |
681 |
40.01 |
|
|
|
| 8 |
A' |
435 |
415 |
2.04 |
|
|
|
| 9 |
A' |
376 |
358 |
0.15 |
|
|
|
| 10 |
A" |
856 |
815 |
64.23 |
|
|
|
| 11 |
A" |
734 |
699 |
1.03 |
|
|
|
| 12 |
A" |
518 |
493 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7808.1 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 7435.7 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.