Vibrational Frequencies calculated at CCD/6-311G*
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' |
3473 |
3317 |
4.40 |
|
|
|
2 |
A' |
3170 |
3027 |
34.78 |
|
|
|
3 |
A' |
3064 |
2927 |
37.19 |
|
|
|
4 |
A' |
1729 |
1651 |
11.94 |
|
|
|
5 |
A' |
1516 |
1448 |
5.20 |
|
|
|
6 |
A' |
1428 |
1364 |
39.74 |
|
|
|
7 |
A' |
1106 |
1056 |
33.68 |
|
|
|
8 |
A" |
1193 |
1140 |
52.82 |
|
|
|
9 |
A" |
1092 |
1043 |
17.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8885.0 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 8486.1 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.