Vibrational Frequencies calculated at SVWN/aug-cc-pVDZ
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 |
3019 |
2996 |
13.45 |
174.89 |
0.11 |
0.20 |
2 |
A1 |
1371 |
1361 |
1.72 |
4.93 |
0.75 |
0.86 |
3 |
A1 |
894 |
888 |
2.85 |
35.86 |
0.12 |
0.22 |
4 |
B1 |
929 |
922 |
55.69 |
0.05 |
0.75 |
0.86 |
5 |
B2 |
3130 |
3106 |
0.02 |
119.58 |
0.75 |
0.86 |
6 |
B2 |
893 |
886 |
5.97 |
0.13 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5117.9 cm
-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 5079.0 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 SVWN/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.285 |
|
|
|
2 |
Se |
0.224 |
|
|
|
3 |
H |
-0.255 |
|
|
|
4 |
H |
-0.255 |
|
|
|
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 |
-1.491 |
1.491 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.090 |
0.000 |
0.000 |
y |
0.000 |
-26.207 |
0.000 |
z |
0.000 |
0.000 |
-21.437 |
|
Traceless |
| x | y | z |
x |
-1.268 |
0.000 |
0.000 |
y |
0.000 |
-2.944 |
0.000 |
z |
0.000 |
0.000 |
4.212 |
|
Polar |
3z2-r2 | 8.424 |
x2-y2 | 1.117 |
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 |
4.559 |
0.000 |
0.000 |
y |
0.000 |
5.576 |
0.000 |
z |
0.000 |
0.000 |
8.110 |
<r2> (average value of r
2) Å
2
<r2> |
40.595 |
(<r2>)1/2 |
6.371 |