Vibrational Frequencies calculated at B3LYPultrafine/3-21G
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 |
3130 |
3020 |
13.70 |
133.70 |
0.11 |
0.20 |
2 |
A1 |
1509 |
1456 |
4.24 |
11.05 |
0.42 |
0.59 |
3 |
A1 |
872 |
842 |
4.13 |
23.14 |
0.39 |
0.56 |
4 |
B1 |
997 |
962 |
91.68 |
0.87 |
0.75 |
0.86 |
5 |
B2 |
3225 |
3112 |
6.98 |
98.18 |
0.75 |
0.86 |
6 |
B2 |
956 |
922 |
11.49 |
9.18 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5344.6 cm
-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 5157.0 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.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.714 |
|
|
|
2 |
Se |
0.237 |
|
|
|
3 |
H |
0.239 |
|
|
|
4 |
H |
0.239 |
|
|
|
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 |
-1.409 |
1.409 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.604 |
0.000 |
0.000 |
y |
0.000 |
-25.679 |
0.000 |
z |
0.000 |
0.000 |
-21.470 |
|
Traceless |
| x | y | z |
x |
-1.030 |
0.000 |
0.000 |
y |
0.000 |
-2.642 |
0.000 |
z |
0.000 |
0.000 |
3.672 |
|
Polar |
3z2-r2 | 7.343 |
x2-y2 | 1.075 |
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 |
1.711 |
0.000 |
0.000 |
y |
0.000 |
2.375 |
0.000 |
z |
0.000 |
0.000 |
6.593 |
<r2> (average value of r
2) Å
2
<r2> |
40.999 |
(<r2>)1/2 |
6.403 |