Vibrational Frequencies calculated at CCSD/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 |
A1 |
3097 |
2933 |
86.41 |
|
|
|
2 |
A1 |
1743 |
1651 |
3.10 |
|
|
|
3 |
A1 |
1637 |
1551 |
15.96 |
|
|
|
4 |
B1 |
983 |
932 |
100.61 |
|
|
|
5 |
B2 |
3081 |
2919 |
135.52 |
|
|
|
6 |
B2 |
1333 |
1263 |
2.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5937.1 cm
-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 5624.3 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.