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S1C2
Vibrational Frequencies calculated at M06-2X/6-31G
Geometric Data calculated at M06-2X/6-31G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at M06-2X/6-31G
| hartrees |
Energy at 0K | -624.683396 |
Energy at 298.15K | -624.686949 |
HF Energy | -624.683396 |
Nuclear repulsion energy | 179.611306 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at M06-2X/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' |
3599 |
3599 |
77.67 |
|
|
|
2 |
A' |
1190 |
1190 |
28.54 |
|
|
|
3 |
A' |
925 |
925 |
52.26 |
|
|
|
4 |
A' |
719 |
719 |
95.63 |
|
|
|
5 |
A' |
465 |
465 |
194.80 |
|
|
|
6 |
A' |
367 |
367 |
82.49 |
|
|
|
7 |
A' |
259 |
259 |
8.09 |
|
|
|
8 |
A" |
3595 |
3595 |
72.29 |
|
|
|
9 |
A" |
1137 |
1137 |
46.31 |
|
|
|
10 |
A" |
730 |
730 |
233.66 |
|
|
|
11 |
A" |
379 |
379 |
141.18 |
|
|
|
12 |
A" |
204 |
204 |
7.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6783.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6783.1 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.
Geometric Data calculated at M06-2X/6-31G
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.332 |
0.385 |
0.000 |
O2 |
-1.176 |
0.959 |
0.000 |
O3 |
0.332 |
-0.747 |
1.342 |
O4 |
0.332 |
-0.747 |
-1.342 |
H5 |
-0.600 |
-0.944 |
1.606 |
H6 |
-0.600 |
-0.944 |
-1.606 |
Atom - Atom Distances (Å)
|
S1 |
O2 |
O3 |
O4 |
H5 |
H6 |
S1 | | 1.6131 | 1.7555 | 1.7555 | 2.2831 | 2.2831 |
O2 | 1.6131 | | 2.6425 | 2.6425 | 2.5556 | 2.5556 | O3 | 1.7555 | 2.6425 | | 2.6833 | 0.9880 | 3.0975 | O4 | 1.7555 | 2.6425 | 2.6833 | | 3.0975 | 0.9880 | H5 | 2.2831 | 2.5556 | 0.9880 | 3.0975 | | 3.2119 | H6 | 2.2831 | 2.5556 | 3.0975 | 0.9880 | 3.2119 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
O3 |
H5 |
109.445 |
|
S1 |
O4 |
H6 |
109.445 |
O2 |
S1 |
O3 |
103.259 |
|
O2 |
S1 |
O4 |
103.259 |
O3 |
S1 |
O4 |
99.683 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.246 |
|
|
|
2 |
O |
-0.683 |
|
|
|
3 |
O |
-0.695 |
|
|
|
4 |
O |
-0.695 |
|
|
|
5 |
H |
0.414 |
|
|
|
6 |
H |
0.414 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.738 |
-0.819 |
0.000 |
1.103 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.518 |
7.468 |
0.000 |
y |
7.468 |
-31.451 |
0.000 |
z |
0.000 |
0.000 |
-29.468 |
|
Traceless |
| x | y | z |
x |
-2.059 |
7.468 |
0.000 |
y |
7.468 |
-0.458 |
0.000 |
z |
0.000 |
0.000 |
2.517 |
|
Polar |
3z2-r2 | 5.033 |
x2-y2 | -1.067 |
xy | 7.468 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.998 |
-0.720 |
0.000 |
y |
-0.720 |
3.822 |
0.000 |
z |
0.000 |
0.000 |
4.764 |
<r2> (average value of r
2) Å
2
<r2> |
89.152 |
(<r2>)1/2 |
9.442 |