Vibrational Frequencies calculated at CISD/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' |
3725 |
3493 |
19.03 |
|
|
|
| 2 |
A' |
3500 |
3282 |
0.53 |
|
|
|
| 3 |
A' |
1738 |
1630 |
26.66 |
|
|
|
| 4 |
A' |
1421 |
1332 |
29.53 |
|
|
|
| 5 |
A' |
1146 |
1075 |
177.28 |
|
|
|
| 6 |
A' |
858 |
804 |
12.27 |
|
|
|
| 7 |
A" |
3615 |
3390 |
0.10 |
|
|
|
| 8 |
A" |
1302 |
1221 |
0.15 |
|
|
|
| 9 |
A" |
458 |
429 |
278.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8880.8 cm
-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 8328.4 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.