Vibrational Frequencies calculated at CCSD(T)/aug-cc-pVQZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σ |
3490 |
3355 |
|
|
|
|
2 |
Σ |
2274 |
2186 |
|
|
|
|
3 |
Σ |
1263 |
1214 |
|
|
|
|
4 |
Xpi |
550 |
529 |
|
|
|
|
4 |
Xpi |
550 |
529 |
|
|
|
|
5 |
Xpi |
68i |
65i |
|
|
|
|
5 |
Xpi |
68i |
66i |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3995.3 cm
-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 3841.1 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.