Vibrational Frequencies calculated at CCSD(T)/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' |
3406 |
3278 |
|
|
|
|
| 2 |
A' |
3158 |
3040 |
|
|
|
|
| 3 |
A' |
3048 |
2934 |
|
|
|
|
| 4 |
A' |
1651 |
1590 |
|
|
|
|
| 5 |
A' |
1464 |
1409 |
|
|
|
|
| 6 |
A' |
1370 |
1319 |
|
|
|
|
| 7 |
A' |
1062 |
1022 |
|
|
|
|
| 8 |
A" |
1137 |
1094 |
|
|
|
|
| 9 |
A" |
1056 |
1017 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8676.1 cm
-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 8350.7 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.