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 |
3328 |
3153 |
40.66 |
|
|
|
2 |
A1 |
1582 |
1499 |
0.78 |
|
|
|
3 |
A1 |
927 |
878 |
23.68 |
|
|
|
4 |
E |
3381 |
3203 |
0.09 |
|
|
|
4 |
E |
3381 |
3203 |
0.09 |
|
|
|
5 |
E |
1641 |
1555 |
9.99 |
|
|
|
5 |
E |
1641 |
1555 |
9.99 |
|
|
|
6 |
E |
1157 |
1096 |
26.24 |
|
|
|
6 |
E |
1157 |
1096 |
26.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9096.6 cm
-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 8619.1 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.