Vibrational Frequencies calculated at PBEPBE/6-311G*
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 |
3085 |
3053 |
13.22 |
|
|
|
2 |
A1 |
2982 |
2951 |
27.94 |
|
|
|
3 |
A1 |
1449 |
1434 |
0.49 |
|
|
|
4 |
A1 |
1291 |
1278 |
2.49 |
|
|
|
5 |
A1 |
955 |
945 |
23.19 |
|
|
|
6 |
A1 |
571 |
565 |
0.25 |
|
|
|
7 |
A1 |
203 |
201 |
0.03 |
|
|
|
8 |
A2 |
3079 |
3047 |
0.00 |
|
|
|
9 |
A2 |
1431 |
1416 |
0.00 |
|
|
|
10 |
A2 |
873 |
864 |
0.00 |
|
|
|
11 |
A2 |
159 |
157 |
0.00 |
|
|
|
12 |
B1 |
3072 |
3040 |
25.14 |
|
|
|
13 |
B1 |
1440 |
1425 |
18.75 |
|
|
|
14 |
B1 |
904 |
895 |
17.31 |
|
|
|
15 |
B1 |
149 |
147 |
0.47 |
|
|
|
16 |
B2 |
3085 |
3053 |
3.70 |
|
|
|
17 |
B2 |
2986 |
2955 |
25.96 |
|
|
|
18 |
B2 |
1442 |
1427 |
21.02 |
|
|
|
19 |
B2 |
1269 |
1255 |
5.29 |
|
|
|
20 |
B2 |
838 |
830 |
0.58 |
|
|
|
21 |
B2 |
584 |
578 |
1.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15923.8 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 15758.2 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 PBEPBE/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Se |
0.074 |
|
|
|
2 |
C |
-0.763 |
|
|
|
3 |
C |
-0.763 |
|
|
|
4 |
H |
0.245 |
|
|
|
5 |
H |
0.245 |
|
|
|
6 |
H |
0.240 |
|
|
|
7 |
H |
0.240 |
|
|
|
8 |
H |
0.240 |
|
|
|
9 |
H |
0.240 |
|
|
|
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 |
-1.493 |
1.493 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.700 |
0.000 |
0.000 |
y |
0.000 |
-29.351 |
0.000 |
z |
0.000 |
0.000 |
-32.616 |
|
Traceless |
| x | y | z |
x |
-3.717 |
0.000 |
0.000 |
y |
0.000 |
4.306 |
0.000 |
z |
0.000 |
0.000 |
-0.590 |
|
Polar |
3z2-r2 | -1.180 |
x2-y2 | -5.349 |
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 |
5.359 |
0.000 |
0.000 |
y |
0.000 |
8.542 |
0.000 |
z |
0.000 |
0.000 |
7.163 |
<r2> (average value of r
2) Å
2
<r2> |
93.772 |
(<r2>)1/2 |
9.684 |