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	hartrees
Energy at 0K	-61.107176
Energy at 298.15K	-61.112031
Nuclear repulsion energy	113.440392

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3281	3177	3.30
2	A	3217	3116	1.24
3	A	3108	3010	5.61
4	A	1600	1550	0.68
5	A	1448	1402	5.61
6	A	1227	1189	24.26
7	A	1161	1124	8.49
8	A	1009	977	1.29
9	A	971	941	9.49
10	A	810	785	40.30
11	A	725	702	29.68
12	A	570	552	31.84
13	A	487	472	6.06
14	A	278	269	19.16
15	A	242	235	14.12
16	A	3207	3106	2.51
17	A	1061	1028	9.78
18	A	919	890	33.57
19	A	880	852	26.71
20	A	832	806	62.06
21	A	712	690	75.89
22	A	367	355	0.60
23	A	182	176	0.00
24	A	160	155	1.28

Atom	x (Å)	y (Å)	z (Å)
S1	0.236	0.568	0.000
O2	0.609	1.319	1.437
O3	0.609	1.319	-1.437
C4	-1.473	-0.345	0.000
H5	-2.465	0.101	0.000
C6	-0.914	-1.591	0.000
H7	-1.436	-2.549	0.000
C8	0.609	-1.413	0.000
H9	1.144	-1.692	0.918
H10	1.144	-1.692	-0.918

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.6639	1.6639	1.9377	2.7414	2.4460	3.5369	2.0157	2.6024	2.6024
O2	1.6639		2.8746	3.0279	3.6054	3.5848	4.6050	3.0870	3.1015	3.8596
O3	1.6639	2.8746		3.0279	3.6054	3.5848	4.6050	3.0870	3.8596	3.1015
C4	1.9377	3.0279	3.0279		1.0878	1.3655	2.2042	2.3397	3.0832	3.0832
H5	2.7414	3.6054	3.6054	1.0878		2.2953	2.8427	3.4266	4.1333	4.1333
C6	2.4460	3.5848	3.5848	1.3655	2.2953		1.0910	1.5330	2.2559	2.2559
H7	3.5369	4.6050	4.6050	2.2042	2.8427	1.0910		2.3388	2.8696	2.8696
C8	2.0157	3.0870	3.0870	2.3397	3.4266	1.5330	2.3388		1.0987	1.0987
H9	2.6024	3.1015	3.8596	3.0832	4.1333	2.2559	2.8696	1.0987		1.8359
H10	2.6024	3.8596	3.1015	3.0832	4.1333	2.2559	2.8696	1.0987	1.8359

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	127.693	S1	C4	C6	93.940
S1	C8	C6	86.006	S1	C8	H9	109.829
S1	C8	H10	109.829	O2	S1	O3	119.491
O2	S1	C4	114.217	O2	S1	C8	113.713
O3	S1	C4	114.217	O3	S1	C8	113.713
C4	S1	C8	72.543	C4	C6	H7	127.254
C4	C6	C8	107.511	H5	C4	C6	138.367
C6	C8	H9	117.052	C6	C8	H10	117.052
H7	C6	C8	125.235	H9	C8	H10	113.343

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

using model chemistry: B3LYP/CEP-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
1	S	0.554
2	O	-0.438
3	O	-0.438
4	C	-0.243
5	H	0.321
6	C	-0.169
7	H	0.308
8	C	-0.352
9	H	0.228
10	H	0.228

	x	y	z	Total
	-2.746	-6.562	0.000	7.114
CHELPG
AIM
ESP

	x	y	z
x	8.026	0.816	0.000
y	0.816	11.117	0.000
z	0.000	0.000	7.601

<r²>	136.414
(<r²>)^1/2	11.680

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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