Vibrational Frequencies calculated at B3PW91/6-31G*
| 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 |
3127 |
2991 |
20.98 |
|
|
|
| 2 |
A1 |
1489 |
1425 |
7.97 |
|
|
|
| 3 |
A1 |
920 |
880 |
4.65 |
|
|
|
| 4 |
B1 |
967 |
925 |
59.79 |
|
|
|
| 5 |
B2 |
3225 |
3085 |
3.50 |
|
|
|
| 6 |
B2 |
927 |
887 |
8.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5327.2 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 5096.6 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.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.353 |
|
|
|
| 2 |
Se |
-0.071 |
|
|
|
| 3 |
H |
0.212 |
|
|
|
| 4 |
H |
0.212 |
|
|
|
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 |
-1.577 |
1.577 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-24.539 |
0.000 |
0.000 |
| y |
0.000 |
-25.589 |
0.000 |
| z |
0.000 |
0.000 |
-20.624 |
|
| Traceless |
| | x | y | z |
| x |
-1.432 |
0.000 |
0.000 |
| y |
0.000 |
-3.008 |
0.000 |
| z |
0.000 |
0.000 |
4.440 |
|
| Polar |
| 3z2-r2 | 8.881 |
| x2-y2 | 1.050 |
| 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 |
2.685 |
0.000 |
0.000 |
| y |
0.000 |
3.588 |
0.000 |
| z |
0.000 |
0.000 |
6.803 |
<r2> (average value of r
2) Å
2
| <r2> |
39.948 |
| (<r2>)1/2 |
6.320 |