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	hartrees
Energy at 0K	-657.130394
Energy at 298.15K	-657.134873
Nuclear repulsion energy	291.656982

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3450	3079	4.11
2	A	3407	3041	12.34
3	A	3312	2956	8.51
4	A	1734	1547	1.70
5	A	1607	1434	1.56
6	A	1318	1177	28.25
7	A	1199	1070	0.82
8	A	1041	929	9.54
9	A	1023	913	5.65
10	A	905	807	34.27
11	A	763	681	25.25
12	A	535	477	23.28
13	A	486	433	76.47
14	A	269	240	7.94
15	A	237	211	3.78
16	A	3454	3082	0.06
17	A	1146	1023	2.17
18	A	1014	905	28.81
19	A	956	854	4.46
20	A	806	719	5.94
21	A	683	609	32.17
22	A	387	345	0.01
23	A	183	163	1.01
24	A	170	152	0.62

Atom	x (Å)	y (Å)	z (Å)
S1	0.225	0.514	0.000
O2	0.583	1.259	1.400
O3	0.583	1.259	-1.400
C4	-1.507	-0.471	0.000
H5	-2.558	-0.145	0.000
C6	-0.936	-1.679	0.000
H7	-1.432	-2.661	0.000
C8	0.583	-1.499	0.000
H9	1.112	-1.831	0.911
H10	1.112	-1.831	-0.911

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.6260	1.6260	1.9920	2.8597	2.4807	3.5813	2.0445	2.6675	2.6675
O2	1.6260		2.8002	3.0527	3.7141	3.5911	4.6247	3.0933	3.1733	3.8951
O3	1.6260	2.8002		3.0527	3.7141	3.5911	4.6247	3.0933	3.8951	3.1733
C4	1.9920	3.0527	3.0527		1.1006	1.3359	2.1912	2.3286	3.0879	3.0879
H5	2.8597	3.7141	3.7141	1.1006		2.2324	2.7562	3.4200	4.1397	4.1397
C6	2.4807	3.5911	3.5911	1.3359	2.2324		1.1008	1.5289	2.2458	2.2458
H7	3.5813	4.6247	4.6247	2.1912	2.7562	1.1008		2.3260	2.8266	2.8266
C8	2.0445	3.0933	3.0933	2.3286	3.4200	1.5289	2.3260		1.1044	1.1044
H9	2.6675	3.1733	3.8951	3.0879	4.1397	2.2458	2.8266	1.1044		1.8219
H10	2.6675	3.8951	3.1733	3.0879	4.1397	2.2458	2.8266	1.1044	1.8219

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	133.143	S1	C4	C6	94.322
S1	C8	C6	86.664	S1	C8	H9	112.326
S1	C8	H10	112.326	O2	S1	O3	118.876
O2	S1	C4	114.701	O2	S1	C8	114.382
O3	S1	C4	114.701	O3	S1	C8	114.382
C4	S1	C8	70.449	C4	C6	H7	127.865
C4	C6	C8	108.565	H5	C4	C6	132.535
C6	C8	H9	116.116	C6	C8	H10	116.116
H7	C6	C8	123.570	H9	C8	H10	111.138

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

using model chemistry: B3LYP/STO-3G

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	0.749
2	O	-0.317
3	O	-0.317
4	C	-0.161
5	H	0.088
6	C	-0.094
7	H	0.089
8	C	-0.204
9	H	0.084
10	H	0.084

	x	y	z	Total
	-0.966	-2.413	0.000	2.599
CHELPG
AIM
ESP

	x	y	z
x	5.096	0.698	0.000
y	0.698	7.266	0.000
z	0.000	0.000	4.172

<r²>	170.518
(<r²>)^1/2	13.058

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

using model chemistry: B3LYP/STO-3G

States and conformations

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