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	hartrees
Energy at 0K	-659.537630
Energy at 298.15K	-659.543383
Nuclear repulsion energy	316.598038

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3224	3166	2.20
2	A	3183	3126	2.10
3	A	3029	2974	0.05
4	A	1569	1541	1.31
5	A	1423	1397	13.36
6	A	1248	1226	26.09
7	A	1182	1160	160.78
8	A	1132	1112	2.66
9	A	1032	1014	0.94
10	A	956	939	8.13
11	A	829	814	0.89
12	A	702	689	58.50
13	A	610	599	30.16
14	A	412	405	12.75
15	A	384	377	4.36
16	A	3100	3045	0.16
17	A	1385	1360	139.68
18	A	1071	1051	0.79
19	A	936	920	2.47
20	A	875	859	2.08
21	A	732	718	95.08
22	A	414	407	3.37
23	A	250	245	0.31
24	A	213	209	0.70

Atom	x (Å)	y (Å)	z (Å)
S1	0.216	0.452	0.000
O2	0.564	1.100	1.265
O3	0.564	1.100	-1.265
C4	-1.413	-0.280	0.000
H5	-2.412	0.149	0.000
C6	-0.943	-1.539	0.000
H7	-1.487	-2.483	0.000
C8	0.564	-1.364	0.000
H9	1.080	-1.705	0.913
H10	1.080	-1.705	-0.913

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.4635	1.4635	1.7865	2.6462	2.3040	3.3935	1.8496	2.4964	2.4964
O2	1.4635		2.5306	2.7231	3.3712	3.2919	4.3181	2.7704	2.8737	3.5887
O3	1.4635	2.5306		2.7231	3.3712	3.2919	4.3181	2.7704	3.5887	2.8737
C4	1.7865	2.7231	2.7231		1.0875	1.3438	2.2041	2.2552	3.0132	3.0132
H5	2.6462	3.3712	3.3712	1.0875		2.2379	2.7899	3.3393	4.0580	4.0580
C6	2.3040	3.2919	3.2919	1.3438	2.2379		1.0895	1.5173	2.2257	2.2257
H7	3.3935	4.3181	4.3181	2.2041	2.7899	1.0895		2.3363	2.8335	2.8335
C8	1.8496	2.7704	2.7704	2.2552	3.3393	1.5173	2.3363		1.1025	1.1025
H9	2.4964	2.8737	3.5887	3.0132	4.0580	2.2257	2.8335	1.1025		1.8260
H10	2.4964	3.5887	2.8737	3.0132	4.0580	2.2257	2.8335	1.1025	1.8260

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	132.568	S1	C4	C6	93.715
S1	C8	C6	85.763	S1	C8	H9	113.032
S1	C8	H10	113.032	O2	S1	O3	119.673
O2	S1	C4	113.464	O2	S1	C8	112.964
O3	S1	C4	113.464	O3	S1	C8	112.964
C4	S1	C8	76.645	C4	C6	H7	129.564
C4	C6	C8	103.877	H5	C4	C6	133.717
C6	C8	H9	115.418	C6	C8	H10	115.418
H7	C6	C8	126.559	H9	C8	H10	111.813

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

using model chemistry: LSDA/3-21G*

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	1.065
2	O	-0.366
3	O	-0.366
4	C	-0.474
5	H	0.244
6	C	-0.165
7	H	0.247
8	C	-0.736
9	H	0.275
10	H	0.275

	x	y	z	Total
	-1.785	-3.877	0.000	4.268
CHELPG
AIM
ESP

	x	y	z
x	6.759	0.224	0.000
y	0.224	8.095	0.000
z	0.000	0.000	5.219

<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/3-21G*

States and conformations

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