Vibrational Frequencies calculated at CCSD/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' |
3403 |
3214 |
1.59 |
|
|
|
2 |
A' |
1685 |
1591 |
30.73 |
|
|
|
3 |
A' |
1329 |
1255 |
72.92 |
|
|
|
4 |
A' |
981 |
926 |
21.43 |
|
|
|
5 |
A" |
3515 |
3319 |
0.65 |
|
|
|
6 |
A" |
1358 |
1283 |
0.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6135.2 cm
-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 5793.5 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.