Vibrational Frequencies calculated at QCISD(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' |
3798 |
3714 |
|
|
|
|
| 2 |
A' |
3252 |
3179 |
|
|
|
|
| 3 |
A' |
3112 |
3043 |
|
|
|
|
| 4 |
A' |
1660 |
1624 |
|
|
|
|
| 5 |
A' |
1437 |
1405 |
|
|
|
|
| 6 |
A' |
1337 |
1308 |
|
|
|
|
| 7 |
A' |
1158 |
1133 |
|
|
|
|
| 8 |
A' |
875 |
856 |
|
|
|
|
| 9 |
A' |
521 |
509 |
|
|
|
|
| 10 |
A" |
943 |
922 |
|
|
|
|
| 11 |
A" |
771 |
754 |
|
|
|
|
| 12 |
A" |
402 |
393 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9633.6 cm
-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 9419.7 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.