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	hartrees
Energy at 0K	-662.914258
Energy at 298.15K	-662.919933
Nuclear repulsion energy	317.840520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3173	3122	1.36
2	A	3131	3080	0.51
3	A	3005	2956	0.70
4	A	1598	1572	0.72
5	A	1391	1368	11.00
6	A	1235	1215	37.18
7	A	1162	1143	148.90
8	A	1125	1106	52.72
9	A	996	980	0.15
10	A	966	951	7.29
11	A	815	802	1.43
12	A	707	696	49.80
13	A	602	592	28.86
14	A	404	397	19.20
15	A	385	378	9.38
16	A	3076	3026	0.03
17	A	1329	1308	200.40
18	A	1042	1025	1.21
19	A	895	880	1.48
20	A	864	850	1.25
21	A	673	662	79.11
22	A	408	401	2.76
23	A	250	246	0.42
24	A	204	201	0.60

Atom	x (Å)	y (Å)	z (Å)
S1	0.216	0.454	0.000
O2	0.559	1.091	1.266
O3	0.559	1.091	-1.266
C4	-1.412	-0.284	0.000
H5	-2.408	0.163	0.000
C6	-0.926	-1.526	0.000
H7	-1.475	-2.471	0.000
C8	0.559	-1.361	0.000
H9	1.084	-1.692	0.909
H10	1.084	-1.692	-0.909

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.4580	1.4580	1.7878	2.6397	2.2857	3.3791	1.8476	2.4876	2.4876
O2	1.4580		2.5322	2.7165	3.3566	3.2640	4.2928	2.7592	2.8541	3.5709
O3	1.4580	2.5322		2.7165	3.3566	3.2640	4.2928	2.7592	3.5709	2.8541
C4	1.7878	2.7165	2.7165		1.0912	1.3333	2.1880	2.2464	3.0068	3.0068
H5	2.6397	3.3566	3.3566	1.0912		2.2462	2.7941	3.3354	4.0570	4.0570
C6	2.2857	3.2640	3.2640	1.3333	2.2462		1.0934	1.4945	2.2126	2.2126
H7	3.3791	4.2928	4.2928	2.1880	2.7941	1.0934		2.3176	2.8255	2.8255
C8	1.8476	2.7592	2.7592	2.2464	3.3354	1.4945	2.3176		1.1008	1.1008
H9	2.4876	2.8541	3.5709	3.0068	4.0570	2.2126	2.8255	1.1008		1.8186
H10	2.4876	3.5709	2.8541	3.0068	4.0570	2.2126	2.8255	1.1008	1.8186

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	131.428	S1	C4	C6	93.018
S1	C8	C6	85.613	S1	C8	H9	112.592
S1	C8	H10	112.592	O2	S1	O3	120.548
O2	S1	C4	113.249	O2	S1	C8	112.642
O3	S1	C4	113.249	O3	S1	C8	112.642
C4	S1	C8	76.313	C4	C6	H7	128.480
C4	C6	C8	105.057	H5	C4	C6	135.554
C6	C8	H9	116.146	C6	C8	H10	116.146
H7	C6	C8	126.463	H9	C8	H10	111.380

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

using model chemistry: LSDA/6-311G*

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	0.896
2	O	-0.424
3	O	-0.424
4	C	-0.301
5	H	0.263
6	C	-0.226
7	H	0.261
8	C	-0.653
9	H	0.303
10	H	0.303

	x	y	z	Total
	-2.134	-4.529	0.000	5.006
CHELPG
AIM
ESP

	x	y	z
x	7.773	0.271	0.000
y	0.271	9.291	0.000
z	0.000	0.000	6.391

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-311G*

States and conformations

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