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	hartrees
Energy at 0K	-654.679789
Energy at 298.15K	-654.684233
Nuclear repulsion energy	293.490296

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3429	3071	11.16
2	A	3387	3033	16.94
3	A	3300	2955	16.35
4	A	1718	1539	1.69
5	A	1561	1398	1.23
6	A	1290	1155	27.88
7	A	1161	1040	3.32
8	A	1027	920	15.07
9	A	994	890	5.21
10	A	964	863	32.05
11	A	754	675	9.20
12	A	528	472	23.99
13	A	492	440	76.08
14	A	278	249	8.22
15	A	241	216	2.01
16	A	3441	3082	0.71
17	A	1119	1002	7.19
18	A	1104	989	28.42
19	A	943	844	0.36
20	A	766	686	8.64
21	A	661	592	39.64
22	A	377	337	0.08
23	A	179	161	0.72
24	A	162	145	0.46

Atom	x (Å)	y (Å)	z (Å)
S1	0.228	0.519	0.000
O2	0.578	1.244	1.388
O3	0.578	1.244	-1.388
C4	-1.509	-0.461	0.000
H5	-2.568	-0.157	0.000
C6	-0.922	-1.661	0.000
H7	-1.423	-2.642	0.000
C8	0.578	-1.502	0.000
H9	1.105	-1.832	0.912
H10	1.105	-1.832	-0.912

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.6048	1.6048	1.9943	2.8764	2.4641	3.5662	2.0508	2.6693	2.6693
O2	1.6048		2.7759	3.0311	3.7125	3.5516	4.5864	3.0776	3.1573	3.8774
O3	1.6048	2.7759		3.0311	3.7125	3.5516	4.5864	3.0776	3.8774	3.1573
C4	1.9943	3.0311	3.0311		1.1015	1.3357	2.1830	2.3319	3.0891	3.0891
H5	2.8764	3.7125	3.7125	1.1015		2.2293	2.7361	3.4208	4.1381	4.1381
C6	2.4641	3.5516	3.5516	1.3357	2.2293		1.1022	1.5076	2.2289	2.2289
H7	3.5662	4.5864	4.5864	2.1830	2.7361	1.1022		2.3026	2.8068	2.8068
C8	2.0508	3.0776	3.0776	2.3319	3.4208	1.5076	2.3026		1.1041	1.1041
H9	2.6693	3.1573	3.8774	3.0891	4.1381	2.2289	2.8068	1.1041		1.8249
H10	2.6693	3.8774	3.1573	3.0891	4.1381	2.2289	2.8068	1.1041	1.8249

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	134.570	S1	C4	C6	93.339
S1	C8	C6	86.223	S1	C8	H9	112.052
S1	C8	H10	112.052	O2	S1	O3	119.740
O2	S1	C4	114.310	O2	S1	C8	114.124
O3	S1	C4	114.310	O3	S1	C8	114.124
C4	S1	C8	70.389	C4	C6	H7	126.871
C4	C6	C8	110.048	H5	C4	C6	132.090
C6	C8	H9	116.323	C6	C8	H10	116.323
H7	C6	C8	123.080	H9	C8	H10	111.465

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

using model chemistry: LSDA/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	0.730
2	O	-0.294
3	O	-0.294
4	C	-0.185
5	H	0.103
6	C	-0.122
7	H	0.108
8	C	-0.247
9	H	0.101
10	H	0.101

	x	y	z	Total
	-0.759	-2.029	0.000	2.167
CHELPG
AIM
ESP

	x	y	z
x	4.960	0.674	0.000
y	0.674	6.943	0.000
z	0.000	0.000	4.114

<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/STO-3G

States and conformations

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