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	hartrees
Energy at 0K	-662.870290
Energy at 298.15K	-662.876046
Nuclear repulsion energy	320.352479

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3198	3146	2.13
2	A	3150	3100	0.76
3	A	3011	2963	0.44
4	A	1594	1568	1.03
5	A	1365	1343	7.02
6	A	1232	1213	63.64
7	A	1191	1172	132.61
8	A	1121	1103	0.42
9	A	1000	984	0.81
10	A	964	949	7.30
11	A	821	808	2.55
12	A	721	709	40.72
13	A	616	606	25.20
14	A	417	410	15.15
15	A	401	395	8.17
16	A	3084	3034	0.19
17	A	1383	1361	163.20
18	A	1033	1016	1.47
19	A	908	893	1.75
20	A	859	846	1.99
21	A	698	686	51.83
22	A	413	407	2.91
23	A	255	251	0.15
24	A	207	203	0.48

Atom	x (Å)	y (Å)	z (Å)
S1	0.214	0.446	0.000
O2	0.559	1.079	1.249
O3	0.559	1.079	-1.249
C4	-1.407	-0.263	0.000
H5	-2.400	0.184	0.000
C6	-0.930	-1.513	0.000
H7	-1.478	-2.459	0.000
C8	0.559	-1.350	0.000
H9	1.087	-1.681	0.908
H10	1.087	-1.681	-0.908

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.4420	1.4420	1.7696	2.6276	2.2690	3.3616	1.8285	2.4723	2.4723
O2	1.4420		2.4984	2.6881	3.3341	3.2397	4.2687	2.7309	2.8308	3.5429
O3	1.4420	2.4984		2.6881	3.3341	3.2397	4.2687	2.7309	3.5429	2.8308
C4	1.7696	2.6881	2.6881		1.0897	1.3377	2.1963	2.2458	3.0088	3.0088
H5	2.6276	3.3341	3.3341	1.0897		2.2458	2.7992	3.3330	4.0576	4.0576
C6	2.2690	3.2397	3.2397	1.3377	2.2458		1.0927	1.4977	2.2181	2.2181
H7	3.3616	4.2687	4.2687	2.1963	2.7992	1.0927		2.3190	2.8295	2.8295
C8	1.8285	2.7309	2.7309	2.2458	3.3330	1.4977	2.3190		1.1017	1.1017
H9	2.4723	2.8308	3.5429	3.0088	4.0576	2.2181	2.8295	1.1017		1.8168
H10	2.4723	3.5429	2.8308	3.0088	4.0576	2.2181	2.8295	1.1017	1.8168

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	132.099	S1	C4	C6	92.753
S1	C8	C6	85.411	S1	C8	H9	112.707
S1	C8	H10	112.707	O2	S1	O3	120.056
O2	S1	C4	113.252	O2	S1	C8	112.698
O3	S1	C4	113.252	O3	S1	C8	112.698
C4	S1	C8	77.222	C4	C6	H7	129.015
C4	C6	C8	104.614	H5	C4	C6	135.148
C6	C8	H9	116.314	C6	C8	H10	116.314
H7	C6	C8	126.371	H9	C8	H10	111.078

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

using model chemistry: LSDA/6-31G(2df,p)

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	0.388
2	O	-0.213
3	O	-0.213
4	C	-0.196
5	H	0.182
6	C	-0.078
7	H	0.172
8	C	-0.426
9	H	0.193
10	H	0.193

	x	y	z	Total
	-1.957	-4.029	0.000	4.479
CHELPG
AIM
ESP

	x	y	z
x	7.735	0.278	0.000
y	0.278	8.946	0.000
z	0.000	0.000	6.200

<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/6-31G(2df,p)

States and conformations

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