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	hartrees
Energy at 0K	-661.621064
Energy at 298.15K	-661.625941
Nuclear repulsion energy	292.482206

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3206	3188	0.64
2	A	3127	3110	0.22
3	A	3033	3016	1.93
4	A	1548	1540	0.37
5	A	1442	1435	4.23
6	A	1207	1200	23.50
7	A	1087	1081	8.33
8	A	979	973	3.82
9	A	930	925	40.87
10	A	902	897	16.56
11	A	729	725	2.85
12	A	497	494	52.78
13	A	465	462	22.81
14	A	320	318	5.10
15	A	242	240	1.35
16	A	3113	3096	0.87
17	A	1064	1058	38.48
18	A	1041	1035	24.28
19	A	914	909	8.37
20	A	760	756	41.03
21	A	678	674	39.25
22	A	364	362	1.08
23	A	183	182	0.66
24	A	178	177	0.06

Atom	x (Å)	y (Å)	z (Å)
S1	0.222	0.512	0.000
O2	0.583	1.269	1.374
O3	0.583	1.269	-1.374
C4	-1.506	-0.467	0.000
H5	-2.528	-0.103	0.000
C6	-0.931	-1.680	0.000
H7	-1.446	-2.642	0.000
C8	0.583	-1.536	0.000
H9	1.110	-1.824	0.919
H10	1.110	-1.824	-0.919

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.6095	1.6095	1.9858	2.8177	2.4770	3.5680	2.0800	2.6629	2.6629
O2	1.6095		2.7481	3.0434	3.6668	3.5882	4.6149	3.1232	3.1698	3.8859
O3	1.6095	2.7481		3.0434	3.6668	3.5882	4.6149	3.1232	3.8859	3.1698
C4	1.9858	3.0434	3.0434		1.0850	1.3423	2.1759	2.3465	3.0866	3.0866
H5	2.8177	3.6668	3.6668	1.0850		2.2444	2.7601	3.4252	4.1278	4.1278
C6	2.4770	3.5882	3.5882	1.3423	2.2444		1.0910	1.5210	2.2429	2.2429
H7	3.5680	4.6149	4.6149	2.1759	2.7601	1.0910		2.3108	2.8364	2.8364
C8	2.0800	3.1232	3.1232	2.3465	3.4252	1.5210	2.3108		1.0978	1.0978
H9	2.6629	3.1698	3.8859	3.0866	4.1278	2.2429	2.8364	1.0978		1.8385
H10	2.6629	3.8859	3.1698	3.0866	4.1278	2.2429	2.8364	1.0978	1.8385

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	130.848	S1	C4	C6	94.199
S1	C8	C6	85.430	S1	C8	H9	109.966
S1	C8	H10	109.966	O2	S1	O3	117.240
O2	S1	C4	115.268	O2	S1	C8	115.077
O3	S1	C4	115.268	O3	S1	C8	115.077
C4	S1	C8	70.457	C4	C6	H7	126.505
C4	C6	C8	109.914	H5	C4	C6	134.953
C6	C8	H9	116.920	C6	C8	H10	116.920
H7	C6	C8	123.581	H9	C8	H10	113.723

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

using model chemistry: BLYP/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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Number	Element	Mulliken
1	S	1.178
2	O	-0.471
3	O	-0.471
4	C	-0.447
5	H	0.215
6	C	-0.099
7	H	0.218
8	C	-0.606
9	H	0.241
10	H	0.241

	x	y	z	Total
	-1.933	-4.483	0.000	4.882
CHELPG
AIM
ESP

<r²>	172.374
(<r²>)^1/2	13.129

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

using model chemistry: BLYP/3-21G

States and conformations

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