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 |
A' |
3455 |
3273 |
1.50 |
|
|
|
2 |
A' |
1611 |
1526 |
20.36 |
|
|
|
3 |
A' |
1127 |
1067 |
48.30 |
|
|
|
4 |
A' |
686 |
649 |
3.15 |
|
|
|
5 |
A" |
3554 |
3366 |
3.84 |
|
|
|
6 |
A" |
1199 |
1136 |
0.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5815.3 cm
-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 5508.8 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.