Vibrational Frequencies calculated at HSEh1PBE/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 |
3293 |
3142 |
1.72 |
|
|
|
2 |
A1 |
3242 |
3093 |
5.69 |
|
|
|
3 |
A1 |
1506 |
1437 |
16.98 |
|
|
|
4 |
A1 |
1397 |
1333 |
1.31 |
|
|
|
5 |
A1 |
1109 |
1059 |
3.17 |
|
|
|
6 |
A1 |
1055 |
1007 |
2.90 |
|
|
|
7 |
A1 |
788 |
752 |
20.35 |
|
|
|
8 |
A1 |
467 |
446 |
0.06 |
|
|
|
9 |
A2 |
952 |
909 |
0.00 |
|
|
|
10 |
A2 |
705 |
673 |
0.00 |
|
|
|
11 |
A2 |
569 |
543 |
0.00 |
|
|
|
12 |
B1 |
909 |
867 |
0.21 |
|
|
|
13 |
B1 |
733 |
700 |
113.71 |
|
|
|
14 |
B1 |
412 |
393 |
2.20 |
|
|
|
15 |
B2 |
3290 |
3140 |
0.22 |
|
|
|
16 |
B2 |
3227 |
3080 |
4.36 |
|
|
|
17 |
B2 |
1598 |
1525 |
0.08 |
|
|
|
18 |
B2 |
1278 |
1219 |
19.49 |
|
|
|
19 |
B2 |
1110 |
1059 |
1.00 |
|
|
|
20 |
B2 |
838 |
800 |
1.12 |
|
|
|
21 |
B2 |
648 |
618 |
0.62 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14562.4 cm
-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 13896.9 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 HSEh1PBE/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Se |
0.107 |
|
|
|
2 |
C |
-0.236 |
|
|
|
3 |
C |
-0.236 |
|
|
|
4 |
C |
-0.102 |
|
|
|
5 |
C |
-0.102 |
|
|
|
6 |
H |
0.154 |
|
|
|
7 |
H |
0.154 |
|
|
|
8 |
H |
0.130 |
|
|
|
9 |
H |
0.130 |
|
|
|
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 |
-0.423 |
0.423 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-45.026 |
0.000 |
0.000 |
y |
0.000 |
-35.758 |
0.000 |
z |
0.000 |
0.000 |
-38.412 |
|
Traceless |
| x | y | z |
x |
-7.941 |
0.000 |
0.000 |
y |
0.000 |
5.960 |
0.000 |
z |
0.000 |
0.000 |
1.980 |
|
Polar |
3z2-r2 | 3.960 |
x2-y2 | -9.267 |
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 |
4.187 |
0.000 |
0.000 |
y |
0.000 |
9.503 |
0.000 |
z |
0.000 |
0.000 |
11.070 |
<r2> (average value of r
2) Å
2
<r2> |
141.642 |
(<r2>)1/2 |
11.901 |