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 |
Ag |
3308 |
3135 |
0.00 |
|
|
|
2 |
Ag |
1638 |
1552 |
0.00 |
|
|
|
3 |
Ag |
1620 |
1535 |
0.00 |
|
|
|
4 |
Au |
1355 |
1284 |
87.92 |
|
|
|
5 |
Bu |
3337 |
3162 |
31.67 |
|
|
|
6 |
Bu |
1365 |
1293 |
72.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6311.3 cm
-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 5979.9 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.