Vibrational Frequencies calculated at mPW1PW91/6-311G*
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 |
3176 |
3031 |
12.22 |
|
|
|
2 |
A1 |
3072 |
2932 |
28.21 |
|
|
|
3 |
A1 |
1502 |
1433 |
0.82 |
|
|
|
4 |
A1 |
1349 |
1287 |
2.36 |
|
|
|
5 |
A1 |
995 |
950 |
25.14 |
|
|
|
6 |
A1 |
603 |
576 |
0.29 |
|
|
|
7 |
A1 |
212 |
202 |
0.02 |
|
|
|
8 |
A2 |
3171 |
3027 |
0.00 |
|
|
|
9 |
A2 |
1483 |
1416 |
0.00 |
|
|
|
10 |
A2 |
910 |
868 |
0.00 |
|
|
|
11 |
A2 |
161 |
153 |
0.00 |
|
|
|
12 |
B1 |
3166 |
3021 |
23.69 |
|
|
|
13 |
B1 |
1493 |
1425 |
19.43 |
|
|
|
14 |
B1 |
941 |
898 |
16.84 |
|
|
|
15 |
B1 |
154 |
147 |
0.49 |
|
|
|
16 |
B2 |
3176 |
3031 |
3.91 |
|
|
|
17 |
B2 |
3075 |
2935 |
27.97 |
|
|
|
18 |
B2 |
1494 |
1426 |
19.95 |
|
|
|
19 |
B2 |
1326 |
1266 |
5.17 |
|
|
|
20 |
B2 |
873 |
833 |
0.48 |
|
|
|
21 |
B2 |
618 |
590 |
0.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16473.4 cm
-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 15722.2 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 mPW1PW91/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Se |
0.069 |
|
|
|
2 |
C |
-0.783 |
|
|
|
3 |
C |
-0.783 |
|
|
|
4 |
H |
0.253 |
|
|
|
5 |
H |
0.253 |
|
|
|
6 |
H |
0.248 |
|
|
|
7 |
H |
0.248 |
|
|
|
8 |
H |
0.248 |
|
|
|
9 |
H |
0.248 |
|
|
|
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 |
-1.567 |
1.567 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.432 |
0.000 |
0.000 |
y |
0.000 |
-29.027 |
0.000 |
z |
0.000 |
0.000 |
-32.440 |
|
Traceless |
| x | y | z |
x |
-3.698 |
0.000 |
0.000 |
y |
0.000 |
4.409 |
0.000 |
z |
0.000 |
0.000 |
-0.711 |
|
Polar |
3z2-r2 | -1.421 |
x2-y2 | -5.405 |
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 |
5.204 |
0.000 |
0.000 |
y |
0.000 |
8.224 |
0.000 |
z |
0.000 |
0.000 |
6.911 |
<r2> (average value of r
2) Å
2
<r2> |
92.272 |
(<r2>)1/2 |
9.606 |