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	hartrees
Energy at 0K	-665.094545
Energy at 298.15K	-665.100386
Nuclear repulsion energy	316.828672

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3286	3144	0.80
2	A	3241	3100	1.35
3	A	3104	2970	3.06
4	A	1639	1568	1.46
5	A	1476	1412	3.39
6	A	1288	1232	33.24
7	A	1213	1160	68.24
8	A	1151	1101	126.49
9	A	1051	1005	3.14
10	A	982	939	4.30
11	A	844	808	2.64
12	A	739	707	49.89
13	A	625	598	29.54
14	A	421	403	19.49
15	A	401	383	11.50
16	A	3174	3036	0.44
17	A	1348	1290	212.95
18	A	1090	1043	0.81
19	A	946	905	2.34
20	A	913	873	0.61
21	A	726	694	70.26
22	A	433	414	1.74
23	A	256	245	0.36
24	A	212	203	1.05

Atom	x (Å)	y (Å)	z (Å)
S1	0.216	0.453	0.000
O2	0.563	1.098	1.266
O3	0.563	1.098	-1.266
C4	-1.417	-0.285	0.000
H5	-2.404	0.161	0.000
C6	-0.939	-1.534	0.000
H7	-1.483	-2.474	0.000
C8	0.563	-1.366	0.000
H9	1.085	-1.698	0.903
H10	1.085	-1.698	-0.903

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.4628	1.4628	1.7921	2.6363	2.2988	3.3846	1.8521	2.4894	2.4894
O2	1.4628		2.5323	2.7270	3.3591	3.2849	4.3071	2.7710	2.8682	3.5773
O3	1.4628	2.5323		2.7270	3.3591	3.2849	4.3071	2.7710	3.5773	2.8682
C4	1.7921	2.7270	2.7270		1.0833	1.3374	2.1897	2.2556	3.0114	3.0114
H5	2.6363	3.3591	3.3591	1.0833		2.2405	2.7910	3.3368	4.0548	4.0548
C6	2.2988	3.2849	3.2849	1.3374	2.2405		1.0858	1.5113	2.2220	2.2220
H7	3.3846	4.3071	4.3071	2.1897	2.7910	1.0858		2.3267	2.8304	2.8304
C8	1.8521	2.7710	2.7710	2.2556	3.3368	1.5113	2.3267		1.0941	1.0941
H9	2.4894	2.8682	3.5773	3.0114	4.0548	2.2220	2.8304	1.0941		1.8050
H10	2.4894	3.5773	2.8682	3.0114	4.0548	2.2220	2.8304	1.0941	1.8050

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	131.349	S1	C4	C6	93.401
S1	C8	C6	85.595	S1	C8	H9	112.786
S1	C8	H10	112.786	O2	S1	O3	119.891
O2	S1	C4	113.433	O2	S1	C8	112.898
O3	S1	C4	113.433	O3	S1	C8	112.898
C4	S1	C8	76.460	C4	C6	H7	128.988
C4	C6	C8	104.545	H5	C4	C6	135.251
C6	C8	H9	116.122	C6	C8	H10	116.122
H7	C6	C8	126.468	H9	C8	H10	111.157

All results from a given calculation for C₃H₄O₂S (2H-Thiete-1,1-dioxide)

using model chemistry: B3PW91/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken	ESP
1	S	1.127	0.919
2	O	-0.500	-0.474
3	O	-0.500	-0.474
4	C	-0.340	-0.336
5	H	0.219	0.234
6	C	-0.118	-0.051
7	H	0.212	0.164
8	C	-0.576	-0.290
9	H	0.238	0.154
10	H	0.238	0.154

	x	y	z	Total
	-2.143	-4.507	0.000	4.991
CHELPG
AIM
ESP	-2.138	-4.536	0.000	5.015

<r²>	148.651
(<r²>)^1/2	12.192

All results from a given calculation for C3H4O2S (2H-Thiete-1,1-dioxide)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₃H₄O₂S (2H-Thiete-1,1-dioxide)