Vibrational Frequencies calculated at CCSD/6-31G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3381 |
3192 |
0.66 |
|
|
|
2 |
A' |
1367 |
1291 |
45.52 |
|
|
|
3 |
A' |
1034 |
976 |
25.94 |
|
|
|
4 |
A' |
504 |
476 |
2.75 |
|
|
|
5 |
A" |
1489 |
1406 |
17.66 |
|
|
|
6 |
A" |
982 |
927 |
120.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4377.8 cm
-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 4134.0 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.