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	hartrees
Energy at 0K	-665.265701
Energy at 298.15K	-665.271601
Nuclear repulsion energy	318.523641

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3273	3124	0.74
2	A	3232	3084	1.91
3	A	3106	2964	4.20
4	A	1642	1567	1.60
5	A	1474	1406	5.53
6	A	1291	1232	37.68
7	A	1219	1164	77.63
8	A	1159	1106	148.61
9	A	1050	1002	3.19
10	A	985	940	4.23
11	A	851	812	2.70
12	A	743	709	52.11
13	A	629	601	32.03
14	A	425	405	22.50
15	A	410	391	15.08
16	A	3178	3033	0.99
17	A	1354	1293	235.29
18	A	1098	1048	1.06
19	A	945	902	2.44
20	A	921	879	0.99
21	A	717	685	75.88
22	A	432	412	1.45
23	A	265	253	0.38
24	A	212	202	0.98

Atom	x (Å)	y (Å)	z (Å)
S1	0.217	0.453	0.000
O2	0.561	1.090	1.258
O3	0.561	1.090	-1.258
C4	-1.413	-0.283	0.000
H5	-2.397	0.165	0.000
C6	-0.938	-1.526	0.000
H7	-1.483	-2.462	0.000
C8	0.561	-1.359	0.000
H9	1.078	-1.689	0.901
H10	1.078	-1.689	-0.901

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.4508	1.4508	1.7882	2.6298	2.2917	3.3747	1.8444	2.4784	2.4784
O2	1.4508		2.5151	2.7130	3.3445	3.2667	4.2865	2.7527	2.8490	3.5564
O3	1.4508	2.5151		2.7130	3.3445	3.2667	4.2865	2.7527	3.5564	2.8490
C4	1.7882	2.7130	2.7130		1.0809	1.3315	2.1808	2.2483	2.9991	2.9991
H5	2.6298	3.3445	3.3445	1.0809		2.2335	2.7813	3.3272	4.0402	4.0402
C6	2.2917	3.2667	3.2667	1.3315	2.2335		1.0830	1.5081	2.2140	2.2140
H7	3.3747	4.2865	4.2865	2.1808	2.7813	1.0830		2.3226	2.8227	2.8227
C8	1.8444	2.7527	2.7527	2.2483	3.3272	1.5081	2.3226		1.0900	1.0900
H9	2.4784	2.8490	3.5564	2.9991	4.0402	2.2140	2.8227	1.0900		1.8017
H10	2.4784	3.5564	2.8490	2.9991	4.0402	2.2140	2.8227	1.0900	1.8017

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	131.265	S1	C4	C6	93.389
S1	C8	C6	85.627	S1	C8	H9	112.715
S1	C8	H10	112.715	O2	S1	O3	120.175
O2	S1	C4	113.363	O2	S1	C8	112.757
O3	S1	C4	113.363	O3	S1	C8	112.757
C4	S1	C8	76.455	C4	C6	H7	128.875
C4	C6	C8	104.529	H5	C4	C6	135.345
C6	C8	H9	115.965	C6	C8	H10	115.965
H7	C6	C8	126.596	H9	C8	H10	111.487

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

using model chemistry: mPW1PW91/6-311G*

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
1	S	0.996
2	O	-0.484
3	O	-0.484
4	C	-0.284
5	H	0.251
6	C	-0.216
7	H	0.246
8	C	-0.597
9	H	0.286
10	H	0.286

	x	y	z	Total
	-2.271	-4.755	0.000	5.269
CHELPG
AIM
ESP

<r²>	147.903
(<r²>)^1/2	12.162

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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