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S1C2
Vibrational Frequencies calculated at B1B95/6-31G*
Geometric Data calculated at B1B95/6-31G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at B1B95/6-31G*
| hartrees |
Energy at 0K | -624.964328 |
Energy at 298.15K | -624.968125 |
HF Energy | -624.964328 |
Nuclear repulsion energy | 192.673196 |
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 B1B95/6-31G*
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' |
3696 |
3509 |
99.74 |
|
|
|
2 |
A' |
1275 |
1210 |
172.22 |
|
|
|
3 |
A' |
1138 |
1080 |
11.16 |
|
|
|
4 |
A' |
799 |
759 |
150.04 |
|
|
|
5 |
A' |
480 |
455 |
30.80 |
|
|
|
6 |
A' |
449 |
426 |
151.37 |
|
|
|
7 |
A' |
316 |
300 |
22.48 |
|
|
|
8 |
A" |
3693 |
3506 |
32.01 |
|
|
|
9 |
A" |
1107 |
1051 |
71.63 |
|
|
|
10 |
A" |
799 |
758 |
343.11 |
|
|
|
11 |
A" |
442 |
420 |
76.34 |
|
|
|
12 |
A" |
163 |
155 |
20.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7178.7 cm
-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 6814.8 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 B1B95/6-31G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.298 |
0.343 |
0.000 |
O2 |
-1.036 |
0.954 |
0.000 |
O3 |
0.298 |
-0.706 |
1.262 |
O4 |
0.298 |
-0.706 |
-1.262 |
H5 |
-0.631 |
-0.914 |
1.471 |
H6 |
-0.631 |
-0.914 |
-1.471 |
Atom - Atom Distances (Å)
|
S1 |
O2 |
O3 |
O4 |
H5 |
H6 |
S1 | | 1.4673 | 1.6412 | 1.6412 | 2.1469 | 2.1469 |
O2 | 1.4673 | | 2.4754 | 2.4754 | 2.4118 | 2.4118 | O3 | 1.6412 | 2.4754 | | 2.5239 | 0.9753 | 2.8940 | O4 | 1.6412 | 2.4754 | 2.5239 | | 2.8940 | 0.9753 | H5 | 2.1469 | 2.4118 | 0.9753 | 2.8940 | | 2.9415 | H6 | 2.1469 | 2.4118 | 2.8940 | 0.9753 | 2.9415 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
O3 |
H5 |
107.533 |
|
S1 |
O4 |
H6 |
107.533 |
O2 |
S1 |
O3 |
105.423 |
|
O2 |
S1 |
O4 |
105.423 |
O3 |
S1 |
O4 |
100.516 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.048 |
|
|
|
2 |
O |
-0.591 |
|
|
|
3 |
O |
-0.655 |
|
|
|
4 |
O |
-0.655 |
|
|
|
5 |
H |
0.427 |
|
|
|
6 |
H |
0.427 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.024 |
-1.364 |
0.000 |
1.706 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.888 |
5.621 |
0.000 |
y |
5.621 |
-29.839 |
0.000 |
z |
0.000 |
0.000 |
-28.098 |
|
Traceless |
| x | y | z |
x |
-0.920 |
5.621 |
0.000 |
y |
5.621 |
-0.846 |
0.000 |
z |
0.000 |
0.000 |
1.766 |
|
Polar |
3z2-r2 | 3.531 |
x2-y2 | -0.049 |
xy | 5.621 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.717 |
-0.296 |
0.000 |
y |
-0.296 |
3.681 |
0.000 |
z |
0.000 |
0.000 |
4.168 |
<r2> (average value of r
2) Å
2
<r2> |
79.131 |
(<r2>)1/2 |
8.896 |