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	hartrees
Energy at 0K	-665.239747
Energy at 298.15K	-665.245546
Nuclear repulsion energy	315.507041

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3275	3145	0.79
2	A	3230	3102	1.47
3	A	3095	2972	4.03
4	A	1630	1565	1.19
5	A	1483	1424	2.16
6	A	1284	1233	26.04
7	A	1207	1159	49.63
8	A	1133	1088	137.30
9	A	1049	1007	5.76
10	A	970	931	3.29
11	A	838	805	2.38
12	A	724	695	50.23
13	A	614	589	29.43
14	A	415	399	18.42
15	A	389	374	10.97
16	A	3160	3034	1.10
17	A	1324	1271	203.90
18	A	1090	1046	0.76
19	A	945	908	2.45
20	A	909	873	0.57
21	A	724	696	63.73
22	A	433	416	1.35
23	A	252	242	0.36
24	A	214	205	1.11

Atom	x (Å)	y (Å)	z (Å)
S1	0.218	0.457	0.000
O2	0.564	1.106	1.270
O3	0.564	1.106	-1.270
C4	-1.422	-0.293	0.000
H5	-2.409	0.153	0.000
C6	-0.943	-1.542	0.000
H7	-1.487	-2.481	0.000
C8	0.564	-1.377	0.000
H9	1.087	-1.708	0.902
H10	1.087	-1.708	-0.902

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.4675	1.4675	1.8034	2.6446	2.3119	3.3974	1.8668	2.5013	2.5013
O2	1.4675		2.5400	2.7413	3.3707	3.3009	4.3230	2.7889	2.8854	3.5929
O3	1.4675	2.5400		2.7413	3.3707	3.3009	4.3230	2.7889	3.5929	2.8854
C4	1.8034	2.7413	2.7413		1.0829	1.3377	2.1891	2.2627	3.0180	3.0180
H5	2.6446	3.3707	3.3707	1.0829		2.2406	2.7902	3.3436	4.0613	4.0613
C6	2.3119	3.3009	3.3009	1.3377	2.2406		1.0855	1.5162	2.2273	2.2273
H7	3.3974	4.3230	4.3230	2.1891	2.7902	1.0855		2.3297	2.8350	2.8350
C8	1.8668	2.7889	2.7889	2.2627	3.3436	1.5162	2.3297		1.0938	1.0938
H9	2.5013	2.8854	3.5929	3.0180	4.0613	2.2273	2.8350	1.0938		1.8045
H10	2.5013	3.5929	2.8854	3.0180	4.0613	2.2273	2.8350	1.0938	1.8045

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	131.121	S1	C4	C6	93.606
S1	C8	C6	85.556	S1	C8	H9	112.689
S1	C8	H10	112.689	O2	S1	O3	119.865
O2	S1	C4	113.479	O2	S1	C8	112.991
O3	S1	C4	113.479	O3	S1	C8	112.991
C4	S1	C8	76.102	C4	C6	H7	128.923
C4	C6	C8	104.736	H5	C4	C6	135.274
C6	C8	H9	116.223	C6	C8	H10	116.223
H7	C6	C8	126.341	H9	C8	H10	111.157

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

using model chemistry: B3LYP/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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Number	Element	Mulliken	CHELPG	AIM	ESP
1	S	1.087	0.952	2.500	0.907
2	O	-0.496	-0.503	-1.282	-0.474
3	O	-0.496	-0.503	-1.282	-0.474
4	C	-0.294	-0.275	-0.181	-0.318
5	H	0.192	0.195	0.118	0.224
6	C	-0.094	-0.058	-0.020	-0.048
7	H	0.184	0.135	0.095	0.155
8	C	-0.506	-0.119	-0.106	-0.250
9	H	0.212	0.089	0.079	0.139
10	H	0.212	0.089	0.079	0.139

	x	y	Total
	-2.157	-4.524	5.012
CHELPG	-2.199	-4.571	5.073
AIM	0.920	1.900	2.111
ESP	-2.149	-4.553	5.034

<r²>	149.952
(<r²>)^1/2	12.246

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

using model chemistry: B3LYP/6-31G*

States and conformations

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