Vibrational Frequencies calculated at PBEPBE/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 |
A1 |
3040 |
2997 |
23.24 |
147.36 |
0.12 |
0.21 |
| 2 |
A1 |
1441 |
1421 |
9.95 |
11.94 |
0.46 |
0.63 |
| 3 |
A1 |
885 |
872 |
3.55 |
24.03 |
0.26 |
0.41 |
| 4 |
B1 |
923 |
910 |
56.78 |
0.06 |
0.75 |
0.86 |
| 5 |
B2 |
3135 |
3090 |
5.28 |
108.39 |
0.75 |
0.86 |
| 6 |
B2 |
898 |
886 |
8.85 |
5.39 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5161.3 cm
-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 5087.5 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.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.334 |
|
|
|
| 2 |
Se |
-0.063 |
|
|
|
| 3 |
H |
0.199 |
|
|
|
| 4 |
H |
0.199 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.000 |
0.000 |
-1.483 |
1.483 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-24.540 |
0.000 |
0.000 |
| y |
0.000 |
-25.626 |
0.000 |
| z |
0.000 |
0.000 |
-20.799 |
|
| Traceless |
| | x | y | z |
| x |
-1.327 |
0.000 |
0.000 |
| y |
0.000 |
-2.956 |
0.000 |
| z |
0.000 |
0.000 |
4.283 |
|
| Polar |
| 3z2-r2 | 8.566 |
| x2-y2 | 1.086 |
| xy | 0.000 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
2.692 |
0.000 |
0.000 |
| y |
0.000 |
3.650 |
0.000 |
| z |
0.000 |
0.000 |
6.817 |
<r2> (average value of r
2) Å
2
| <r2> |
40.398 |
| (<r2>)1/2 |
6.356 |