Vibrational Frequencies calculated at CID/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' |
3537 |
3267 |
0.52 |
|
|
|
2 |
A' |
1405 |
1298 |
51.25 |
|
|
|
3 |
A' |
1107 |
1022 |
29.60 |
|
|
|
4 |
A' |
534 |
493 |
3.15 |
|
|
|
5 |
A" |
1553 |
1434 |
17.04 |
|
|
|
6 |
A" |
1064 |
983 |
132.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4599.7 cm
-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 4248.7 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.