Vibrational Frequencies calculated at CCSD=FULL/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 |
3258 |
3087 |
48.28 |
|
|
|
2 |
A1 |
1633 |
1548 |
5.54 |
|
|
|
3 |
A1 |
1365 |
1293 |
0.17 |
|
|
|
4 |
A2 |
1274 |
1207 |
0.00 |
|
|
|
5 |
B2 |
3168 |
3002 |
68.17 |
|
|
|
6 |
B2 |
1557 |
1475 |
40.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6127.3 cm
-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 5805.6 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.