Vibrational Frequencies calculated at CCD/aug-cc-pVDZ
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' |
3130 |
3019 |
14.17 |
|
|
|
2 |
A' |
1486 |
1434 |
0.08 |
|
|
|
3 |
A' |
1353 |
1305 |
46.73 |
|
|
|
4 |
A' |
1084 |
1046 |
171.98 |
|
|
|
5 |
A' |
672 |
648 |
54.24 |
|
|
|
6 |
A' |
320 |
309 |
0.94 |
|
|
|
7 |
A" |
3217 |
3103 |
2.62 |
|
|
|
8 |
A" |
1249 |
1205 |
3.03 |
|
|
|
9 |
A" |
953 |
919 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6732.2 cm
-1
Scaled (by 0.9645) Zero Point Vibrational Energy (zpe) 6493.2 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.