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	hartrees
Energy at 0K	-665.155645
Energy at 298.15K	-665.161590
HF Energy	-665.155645
Nuclear repulsion energy	317.932477

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3309	3152	1.69
2	A'	3263	3108	0.74
3	A'	3118	2970	2.40
4	A'	1659	1581	1.70
5	A'	1473	1403	5.37
6	A'	1298	1237	42.03
7	A'	1224	1166	92.79
8	A'	1168	1113	136.01
9	A'	1062	1011	3.83
10	A'	979	933	4.54
11	A'	855	815	2.86
12	A'	755	719	48.24
13	A'	634	604	29.52
14	A'	427	407	22.95
15	A'	415	395	17.12
16	A"	3194	3043	0.00
17	A"	1357	1292	276.46
18	A"	1091	1039	1.43
19	A"	944	900	2.03
20	A"	926	882	0.71
21	A"	723	689	76.87
22	A"	439	418	1.39
23	A"	264	251	0.46
24	A"	213	203	0.98

Atom	x (Å)	y (Å)	z (Å)
S1	0.214	0.450	0.000
O2	0.565	1.093	1.262
O3	0.565	1.093	-1.262
C4	-1.417	-0.283	0.000
H5	-2.401	0.164	0.000
C6	-0.939	-1.529	0.000
H7	-1.483	-2.466	0.000
C8	0.565	-1.359	0.000
H9	1.084	-1.687	0.903
H10	1.084	-1.687	-0.903

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.4596	1.4596	1.7882	2.6309	2.2901	3.3738	1.8432	2.4776	2.4776
O2	1.4596		2.5248	2.7231	3.3547	3.2755	4.2958	2.7585	2.8507	3.5621
O3	1.4596	2.5248		2.7231	3.3547	3.2755	4.2958	2.7585	3.5621	2.8507
C4	1.7882	2.7231	2.7231		1.0810	1.3342	2.1838	2.2552	3.0066	3.0066
H5	2.6309	3.3547	3.3547	1.0810		2.2369	2.7856	3.3343	4.0479	4.0479
C6	2.2901	3.2755	3.2755	1.3342	2.2369		1.0836	1.5131	2.2208	2.2208
H7	3.3738	4.2958	4.2958	2.1838	2.7856	1.0836		2.3274	2.8303	2.8303
C8	1.8432	2.7585	2.7585	2.2552	3.3343	1.5131	2.3274		1.0921	1.0921
H9	2.4776	2.8507	3.5621	3.0066	4.0479	2.2208	2.8303	1.0921		1.8070
H10	2.4776	3.5621	2.8507	3.0066	4.0479	2.2208	2.8303	1.0921	1.8070

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	131.370	S1	C4	C6	93.204
S1	C8	C6	85.454	S1	C8	H9	112.621
S1	C8	H10	112.621	O2	S1	O3	119.744
O2	S1	C4	113.567	O2	S1	C8	112.763
O3	S1	C4	113.567	O3	S1	C8	112.763
C4	S1	C8	76.765	C4	C6	H7	128.869
C4	C6	C8	104.577	H5	C4	C6	135.426
C6	C8	H9	116.018	C6	C8	H10	116.018
H7	C6	C8	126.554	H9	C8	H10	111.642

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

using model chemistry: wB97X-D/cc-pVDZ

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	0.972
2	O	-0.521
3	O	-0.521
4	C	-0.186
5	H	0.199
6	C	-0.082
7	H	0.196
8	C	-0.500
9	H	0.221
10	H	0.221

	x	y	z	Total
	-2.297	-4.857	0.000	5.373
CHELPG
AIM
ESP

	x	y	z
x	7.890	0.311	0.000
y	0.311	9.528	0.000
z	0.000	0.000	7.152

<r²>	148.347
(<r²>)^1/2	12.180

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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