Vibrational Frequencies calculated at CCD/6-31G(2df,p)
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' |
3513 |
3327 |
0.17 |
|
|
|
2 |
A' |
3211 |
3042 |
26.66 |
|
|
|
3 |
A' |
3112 |
2948 |
27.20 |
|
|
|
4 |
A' |
1736 |
1644 |
13.62 |
|
|
|
5 |
A' |
1517 |
1437 |
3.95 |
|
|
|
6 |
A' |
1400 |
1326 |
41.24 |
|
|
|
7 |
A' |
1089 |
1032 |
36.42 |
|
|
|
8 |
A" |
1190 |
1128 |
44.73 |
|
|
|
9 |
A" |
1107 |
1048 |
12.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8937.8 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 8465.9 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.