Vibrational Frequencies calculated at CCSD/TZVP
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 |
3740 |
3569 |
50.52 |
|
|
|
2 |
A |
3541 |
3380 |
21.32 |
|
|
|
3 |
A |
1646 |
1571 |
25.72 |
|
|
|
4 |
A |
1624 |
1550 |
190.53 |
|
|
|
5 |
A |
1272 |
1214 |
99.07 |
|
|
|
6 |
A |
1097 |
1047 |
104.65 |
|
|
|
7 |
A |
686 |
655 |
8.59 |
|
|
|
8 |
A |
622 |
594 |
7.28 |
|
|
|
9 |
A |
405 |
386 |
327.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7316.5 cm
-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 6982.9 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.