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	hartrees
Energy at 0K	-276.992379
Energy at 298.15K	-276.997370
Nuclear repulsion energy	189.925757

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3301	3173	3.58
2	A	3247	3121	1.68
3	A	3122	3001	1.98
4	A	1602	1540	0.30
5	A	1459	1402	9.09
6	A	1231	1184	26.28
7	A	1172	1126	10.80
8	A	1012	973	0.63
9	A	973	935	14.29
10	A	849	816	62.32
11	A	750	721	20.08
12	A	564	542	49.98
13	A	489	470	10.38
14	A	298	287	19.29
15	A	252	242	13.23
16	A	3221	3096	0.63
17	A	1078	1036	10.87
18	A	957	920	68.96
19	A	914	879	16.36
20	A	858	824	32.19
21	A	732	704	80.85
22	A	385	370	0.40
23	A	190	183	0.01
24	A	171	164	1.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.264	0.603	0.000
O2	0.628	1.332	1.412
O3	0.628	1.332	-1.412
C4	-1.433	-0.306	0.000
H5	-2.426	0.122	0.000
C6	-0.883	-1.537	0.000
H7	-1.400	-2.490	0.000
C8	0.628	-1.366	0.000
H9	1.158	-1.649	0.912
H10	1.158	-1.649	-0.912

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.6305	1.6305	1.9249	2.7327	2.4273	3.5115	2.0022	2.5890	2.5890
O2	1.6305		2.8245	2.9877	3.5759	3.5363	4.5508	3.0450	3.0687	3.8167
O3	1.6305	2.8245		2.9877	3.5759	3.5363	4.5508	3.0450	3.8167	3.0687
C4	1.9249	2.9877	2.9877		1.0820	1.3475	2.1835	2.3177	3.0578	3.0578
H5	2.7327	3.5759	3.5759	1.0820		2.2658	2.8065	3.3980	4.1013	4.1013
C6	2.4273	3.5363	3.5363	1.3475	2.2658		1.0842	1.5210	2.2387	2.2387
H7	3.5115	4.5508	4.5508	2.1835	2.8065	1.0842		2.3186	2.8430	2.8430
C8	2.0022	3.0450	3.0450	2.3177	3.3980	1.5210	2.3186		1.0920	1.0920
H9	2.5890	3.0687	3.8167	3.0578	4.1013	2.2387	2.8430	1.0920		1.8233
H10	2.5890	3.8167	3.0687	3.0578	4.1013	2.2387	2.8430	1.0920	1.8233

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	128.470	S1	C4	C6	94.098
S1	C8	C6	85.946	S1	C8	H9	110.081
S1	C8	H10	110.081	O2	S1	O3	120.024
O2	S1	C4	114.090	O2	S1	C8	113.508
O3	S1	C4	114.090	O3	S1	C8	113.508
C4	S1	C8	72.308	C4	C6	H7	127.448
C4	C6	C8	107.648	H5	C4	C6	137.433
C6	C8	H9	116.963	C6	C8	H10	116.963
H7	C6	C8	124.904	H9	C8	H10	113.207

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

using model chemistry: B3LYP/LANL2DZ

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	0.990
2	O	-0.580
3	O	-0.580
4	C	-0.301
5	H	0.284
6	C	-0.125
7	H	0.277
8	C	-0.520
9	H	0.277
10	H	0.277

	x	y	z	Total
	-2.613	-6.123	0.000	6.657
CHELPG
AIM
ESP

	x	y	z
x	7.654	0.775	0.000
y	0.775	10.603	0.000
z	0.000	0.000	7.383

<r²>	165.694
(<r²>)^1/2	12.872

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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