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 |
Σg |
2844 |
2738 |
0.00 |
|
|
|
2 |
Σg |
1261 |
1214 |
0.00 |
|
|
|
3 |
Σu |
2805 |
2700 |
0.00 |
|
|
|
4 |
Πg |
463 |
446 |
0.00 |
|
|
|
4 |
Πg |
463 |
446 |
0.00 |
|
|
|
5 |
Πu |
595 |
572 |
0.00 |
|
|
|
5 |
Πu |
595 |
572 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4513.1 cm
-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 4343.8 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.