Vibrational Frequencies calculated at HF/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 |
A' |
3307 |
2985 |
6.65 |
|
|
|
2 |
A' |
3226 |
2912 |
24.19 |
|
|
|
3 |
A' |
2585 |
2333 |
33.28 |
|
|
|
4 |
A' |
1654 |
1493 |
9.23 |
|
|
|
5 |
A' |
1498 |
1352 |
8.18 |
|
|
|
6 |
A' |
1121 |
1012 |
25.55 |
|
|
|
7 |
A' |
796 |
718 |
0.70 |
|
|
|
8 |
A' |
646 |
583 |
0.38 |
|
|
|
9 |
A" |
3322 |
2999 |
6.90 |
|
|
|
10 |
A" |
1647 |
1487 |
6.92 |
|
|
|
11 |
A" |
1016 |
917 |
10.12 |
|
|
|
12 |
A" |
215 |
194 |
6.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10516.5 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 9492.2 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 HF/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Se |
-0.098 |
|
|
|
2 |
C |
-0.709 |
|
|
|
3 |
H |
0.115 |
|
|
|
4 |
H |
0.229 |
|
|
|
5 |
H |
0.232 |
|
|
|
6 |
H |
0.232 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.592 |
1.373 |
0.000 |
1.495 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.424 |
-0.959 |
0.000 |
y |
-0.959 |
-24.401 |
0.000 |
z |
0.000 |
0.000 |
-28.295 |
|
Traceless |
| x | y | z |
x |
1.924 |
-0.959 |
0.000 |
y |
-0.959 |
1.958 |
0.000 |
z |
0.000 |
0.000 |
-3.882 |
|
Polar |
3z2-r2 | -7.764 |
x2-y2 | -0.023 |
xy | -0.959 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.400 |
-0.298 |
0.000 |
y |
-0.298 |
5.537 |
0.000 |
z |
0.000 |
0.000 |
3.374 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |