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	hartrees
Energy at 0K	-663.198236
Energy at 298.15K	-663.204642
Nuclear repulsion energy	323.811556

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3404	3098	1.35
2	A	3361	3059	1.46
3	A	3224	2934	6.62
4	A	1752	1595	6.44
5	A	1586	1443	3.49
6	A	1411	1284	69.62
7	A	1349	1228	89.71
8	A	1283	1168	173.44
9	A	1146	1043	3.00
10	A	1023	931	4.52
11	A	943	859	5.91
12	A	843	767	50.45
13	A	712	648	42.64
14	A	487	443	30.00
15	A	475	432	27.99
16	A	3288	2992	1.50
17	A	1484	1350	297.28
18	A	1200	1093	1.08
19	A	1058	963	1.10
20	A	1032	939	6.12
21	A	812	739	67.74
22	A	488	444	0.81
23	A	304	277	0.26
24	A	233	212	1.10

Atom	x (Å)	y (Å)	z (Å)
S1	-0.020	0.489	0.000
O2	-0.020	1.212	1.220
O3	-0.020	1.212	-1.220
C4	-1.101	-0.903	0.000
H5	-2.168	-0.977	0.000
C6	-0.112	-1.775	0.000
H7	-0.149	-2.846	0.000
C8	1.130	-0.905	0.000
H9	1.736	-0.953	0.892
H10	1.736	-0.953	-0.892

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.4180	1.4180	1.7625	2.6001	2.2660	3.3375	1.8073	2.4416	2.4416
O2	1.4180		2.4402	2.6700	3.3001	3.2276	4.2390	2.7003	2.8071	3.4975
O3	1.4180	2.4402		2.6700	3.3001	3.2276	4.2390	2.7003	3.4975	2.8071
C4	1.7625	2.6700	2.6700		1.0690	1.3184	2.1637	2.2311	2.9747	2.9747
H5	2.6001	3.3001	3.3001	1.0690		2.2047	2.7510	3.2983	4.0045	4.0045
C6	2.2660	3.2276	3.2276	1.3184	2.2047		1.0715	1.5166	2.2109	2.2109
H7	3.3375	4.2390	4.2390	2.1637	2.7510	1.0715		2.3243	2.8162	2.8162
C8	1.8073	2.7003	2.7003	2.2311	3.2983	1.5166	2.3243		1.0796	1.0796
H9	2.4416	2.8071	3.4975	2.9747	4.0045	2.2109	2.8162	1.0796		1.7838
H10	2.4416	3.4975	2.8071	2.9747	4.0045	2.2109	2.8162	1.0796	1.7838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	131.801	S1	C4	C6	93.581
S1	C8	C6	85.481	S1	C8	H9	113.077
S1	C8	H10	113.077	O2	S1	O3	118.731
O2	S1	C4	113.735	O2	S1	C8	113.143
O3	S1	C4	113.735	O3	S1	C8	113.143
C4	S1	C8	77.352	C4	C6	H7	129.455
C4	C6	C8	103.586	H5	C4	C6	134.619
C6	C8	H9	115.746	C6	C8	H10	115.746
H7	C6	C8	126.959	H9	C8	H10	111.412

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

using model chemistry: HF/cc-pVTZ

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	0.984	1.238
2	O	-0.537	-0.600
3	O	-0.537	-0.600
4	C	-0.206	-0.428
5	H	0.186	0.257
6	C	-0.181	-0.018
7	H	0.192	0.169
8	C	-0.176	-0.324
9	H	0.138	0.153
10	H	0.138	0.153

	x	y	z	Total
	0.252	-5.536	0.000	5.542
CHELPG
AIM
ESP	0.265	-5.570	0.000	5.576

	x	y	z
x	7.468	-0.536	0.000
y	-0.536	8.363	0.000
z	0.000	0.000	6.072

<r²>	144.166
(<r²>)^1/2	12.007

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

using model chemistry: HF/cc-pVTZ

States and conformations

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