Vibrational Frequencies calculated at mPW1PW91/6-31G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3216 |
3049 |
4.59 |
|
|
|
2 |
A' |
3113 |
2952 |
17.55 |
|
|
|
3 |
A' |
2410 |
2285 |
29.05 |
|
|
|
4 |
A' |
1520 |
1441 |
8.45 |
|
|
|
5 |
A' |
1352 |
1282 |
9.28 |
|
|
|
6 |
A' |
1031 |
978 |
20.19 |
|
|
|
7 |
A' |
745 |
707 |
0.24 |
|
|
|
8 |
A' |
595 |
565 |
0.15 |
|
|
|
9 |
A" |
3225 |
3058 |
4.24 |
|
|
|
10 |
A" |
1511 |
1433 |
5.09 |
|
|
|
11 |
A" |
925 |
877 |
9.47 |
|
|
|
12 |
A" |
193 |
183 |
6.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9917.8 cm
-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 9405.1 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 mPW1PW91/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Se |
-0.163 |
|
|
|
2 |
C |
-0.603 |
|
|
|
3 |
H |
0.134 |
|
|
|
4 |
H |
0.209 |
|
|
|
5 |
H |
0.212 |
|
|
|
6 |
H |
0.212 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.576 |
1.400 |
0.000 |
1.514 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.959 |
-0.904 |
0.000 |
y |
-0.904 |
-24.118 |
0.000 |
z |
0.000 |
0.000 |
-27.933 |
|
Traceless |
| x | y | z |
x |
2.066 |
-0.904 |
0.000 |
y |
-0.904 |
1.828 |
0.000 |
z |
0.000 |
0.000 |
-3.894 |
|
Polar |
3z2-r2 | -7.788 |
x2-y2 | 0.158 |
xy | -0.904 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.670 |
-0.246 |
0.000 |
y |
-0.246 |
5.765 |
0.000 |
z |
0.000 |
0.000 |
3.856 |
<r2> (average value of r
2) Å
2
<r2> |
52.172 |
(<r2>)1/2 |
7.223 |