Vibrational Frequencies calculated at CCSD(T)/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 |
A1 |
3212 |
3091 |
|
|
|
|
2 |
A1 |
1563 |
1505 |
|
|
|
|
3 |
A1 |
1341 |
1291 |
|
|
|
|
4 |
A2 |
1246 |
1199 |
|
|
|
|
5 |
B2 |
3119 |
3002 |
|
|
|
|
6 |
B2 |
1536 |
1478 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6008.4 cm
-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 5783.1 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.