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	hartrees
Energy at 0K	-661.932953
Energy at 298.15K	-661.938801
Nuclear repulsion energy	315.071865

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3291	3166	0.69
2	A	3252	3129	0.52
3	A	3102	2984	2.07
4	A	1594	1533	1.66
5	A	1494	1437	6.30
6	A	1292	1243	18.95
7	A	1210	1164	84.09
8	A	1144	1100	90.59
9	A	1075	1034	3.65
10	A	935	899	4.63
11	A	847	815	0.86
12	A	703	677	65.00
13	A	612	589	35.66
14	A	417	401	13.43
15	A	387	373	6.64
16	A	3169	3049	0.60
17	A	1365	1313	162.25
18	A	1115	1072	0.60
19	A	978	941	3.01
20	A	913	879	3.01
21	A	763	734	86.08
22	A	433	416	1.38
23	A	254	245	0.33
24	A	219	211	1.19

Atom	x (Å)	y (Å)	z (Å)
S1	-0.021	0.508	0.000
O2	-0.021	1.246	1.267
O3	-0.021	1.246	-1.267
C4	-1.117	-0.927	0.000
H5	-2.191	-1.016	0.000
C6	-0.115	-1.819	0.000
H7	-0.150	-2.898	0.000
C8	1.150	-0.946	0.000
H9	1.758	-1.004	0.905
H10	1.758	-1.004	-0.905

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.4661	1.4661	1.8056	2.6515	2.3293	3.4090	1.8673	2.5047	2.5047
O2	1.4661		2.5341	2.7437	3.3807	3.3180	4.3355	2.7896	2.8914	3.5985
O3	1.4661	2.5341		2.7437	3.3807	3.3180	4.3355	2.7896	3.5985	2.8914
C4	1.8056	2.7437	2.7437		1.0778	1.3415	2.1952	2.2668	3.0145	3.0145
H5	2.6515	3.3807	3.3807	1.0778		2.2260	2.7758	3.3416	4.0508	4.0508
C6	2.3293	3.3180	3.3180	1.3415	2.2260		1.0797	1.5369	2.2335	2.2335
H7	3.4090	4.3355	4.3355	2.1952	2.7758	1.0797		2.3458	2.8365	2.8365
C8	1.8673	2.7896	2.7896	2.2668	3.3416	1.5369	2.3458		1.0920	1.0920
H9	2.5047	2.8914	3.5985	3.0145	4.0508	2.2335	2.8365	1.0920		1.8109
H10	2.5047	3.5985	2.8914	3.0145	4.0508	2.2335	2.8365	1.0920	1.8109

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	132.083	S1	C4	C6	94.330
S1	C8	C6	85.772	S1	C8	H9	113.011
S1	C8	H10	113.011	O2	S1	O3	119.587
O2	S1	C4	113.578	O2	S1	C8	113.066
O3	S1	C4	113.578	O3	S1	C8	113.066
C4	S1	C8	76.197	C4	C6	H7	129.776
C4	C6	C8	103.701	H5	C4	C6	133.587
C6	C8	H9	115.292	C6	C8	H10	115.292
H7	C6	C8	126.523	H9	C8	H10	112.036

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

using model chemistry: B3LYP/3-21G*

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	1.215
2	O	-0.432
3	O	-0.432
4	C	-0.476
5	H	0.226
6	C	-0.140
7	H	0.228
8	C	-0.691
9	H	0.251
10	H	0.251

	x	y	z	Total
	0.227	-4.508	0.000	4.513
CHELPG
AIM
ESP

	x	y	z
x	6.775	-0.507	0.000
y	-0.507	7.865	0.000
z	0.000	0.000	5.118

<r²>	150.526
(<r²>)^1/2	12.269

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

using model chemistry: B3LYP/3-21G*

States and conformations

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