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	hartrees
Energy at 0K	-665.180887
Energy at 298.15K	-665.186785
Nuclear repulsion energy	317.815240

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3304	3134	1.02
2	A	3260	3092	1.13
3	A	3124	2962	2.49
4	A	1653	1568	1.82
5	A	1485	1408	3.71
6	A	1300	1233	37.08
7	A	1225	1162	75.60
8	A	1166	1106	124.30
9	A	1060	1005	2.68
10	A	990	938	4.55
11	A	855	811	2.95
12	A	753	714	49.80
13	A	635	602	29.86
14	A	427	405	20.75
15	A	409	388	12.89
16	A	3195	3029	0.23
17	A	1366	1295	220.01
18	A	1099	1043	0.85
19	A	955	906	2.41
20	A	925	877	0.63
21	A	734	697	71.46
22	A	438	415	1.65
23	A	260	246	0.36
24	A	214	203	1.13

Atom	x (Å)	y (Å)	z (Å)
S1	0.215	0.451	0.000
O2	0.563	1.093	1.262
O3	0.563	1.093	-1.262
C4	-1.413	-0.281	0.000
H5	-2.398	0.166	0.000
C6	-0.938	-1.529	0.000
H7	-1.482	-2.467	0.000
C8	0.563	-1.360	0.000
H9	1.083	-1.691	0.901
H10	1.083	-1.691	-0.901

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.4583	1.4583	1.7854	2.6293	2.2914	3.3757	1.8434	2.4807	2.4807
O2	1.4583		2.5243	2.7177	3.3498	3.2746	4.2955	2.7587	2.8558	3.5646
O3	1.4583	2.5243		2.7177	3.3498	3.2746	4.2955	2.7587	3.5646	2.8558
C4	1.7854	2.7177	2.7177		1.0820	1.3354	2.1872	2.2508	3.0052	3.0052
H5	2.6293	3.3498	3.3498	1.0820		2.2374	2.7882	3.3308	4.0473	4.0473
C6	2.2914	3.2746	3.2746	1.3354	2.2374		1.0843	1.5101	2.2187	2.2187
H7	3.3757	4.2955	4.2955	2.1872	2.7882	1.0843		2.3251	2.8270	2.8270
C8	1.8434	2.7587	2.7587	2.2508	3.3308	1.5101	2.3251		1.0924	1.0924
H9	2.4807	2.8558	3.5646	3.0052	4.0473	2.2187	2.8270	1.0924		1.8029
H10	2.4807	3.5646	2.8558	3.0052	4.0473	2.2187	2.8270	1.0924	1.8029

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	131.394	S1	C4	C6	93.359
S1	C8	C6	85.593	S1	C8	H9	112.826
S1	C8	H10	112.826	O2	S1	O3	119.880
O2	S1	C4	113.444	O2	S1	C8	112.828
O3	S1	C4	113.444	O3	S1	C8	112.828
C4	S1	C8	76.653	C4	C6	H7	129.061
C4	C6	C8	104.395	H5	C4	C6	135.247
C6	C8	H9	116.050	C6	C8	H10	116.050
H7	C6	C8	126.544	H9	C8	H10	111.218

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

using model chemistry: mPW1PW91/6-31G*

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
1	S	1.146
2	O	-0.508
3	O	-0.508
4	C	-0.348
5	H	0.224
6	C	-0.123
7	H	0.217
8	C	-0.586
9	H	0.242
10	H	0.242

	x	y	z	Total
	-2.167	-4.537	0.000	5.027
CHELPG
AIM
ESP

<r²>	147.856
(<r²>)^1/2	12.160

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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