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	hartrees
Energy at 0K	-661.693538
Energy at 298.15K	-661.698792
Nuclear repulsion energy	297.828775

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3305	3189	1.83
2	A	3233	3120	0.55
3	A	3119	3009	0.45
4	A	1611	1555	0.13
5	A	1476	1424	6.24
6	A	1258	1214	19.69
7	A	1152	1112	13.87
8	A	1040	1004	0.31
9	A	965	931	54.74
10	A	936	903	7.98
11	A	778	751	5.15
12	A	563	543	55.54
13	A	516	497	22.69
14	A	350	337	10.13
15	A	282	272	5.86
16	A	3201	3089	0.00
17	A	1115	1076	41.54
18	A	1085	1047	29.32
19	A	981	947	9.41
20	A	827	798	37.10
21	A	739	713	53.72
22	A	389	375	0.70
23	A	195	188	0.42
24	A	193	186	1.01

Atom	x (Å)	y (Å)	z (Å)
S1	0.213	0.489	0.000
O2	0.579	1.235	1.356
O3	0.579	1.235	-1.356
C4	-1.477	-0.437	0.000
H5	-2.486	-0.061	0.000
C6	-0.930	-1.652	0.000
H7	-1.439	-2.607	0.000
C8	0.579	-1.478	0.000
H9	1.103	-1.764	0.913
H10	1.103	-1.764	-0.913

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.5904	1.5904	1.9279	2.7554	2.4275	3.5094	2.0005	2.5883	2.5883
O2	1.5904		2.7121	2.9774	3.5942	3.5290	4.5468	3.0329	3.0764	3.7966
O3	1.5904	2.7121		2.9774	3.5942	3.5290	4.5468	3.0329	3.7966	3.0764
C4	1.9279	2.9774	2.9774		1.0766	1.3334	2.1707	2.3052	3.0418	3.0418
H5	2.7554	3.5942	3.5942	1.0766		2.2262	2.7532	3.3772	4.0763	4.0763
C6	2.4275	3.5290	3.5290	1.3334	2.2262		1.0819	1.5190	2.2309	2.2309
H7	3.5094	4.5468	4.5468	2.1707	2.7532	1.0819		2.3125	2.8291	2.8291
C8	2.0005	3.0329	3.0329	2.3052	3.3772	1.5190	2.3125		1.0903	1.0903
H9	2.5883	3.0764	3.7966	3.0418	4.0763	2.2309	2.8291	1.0903		1.8250
H10	2.5883	3.7966	3.0764	3.0418	4.0763	2.2309	2.8291	1.0903	1.8250

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	130.878	S1	C4	C6	94.442
S1	C8	C6	86.067	S1	C8	H9	110.228
S1	C8	H10	110.228	O2	S1	O3	117.004
O2	S1	C4	115.282	O2	S1	C8	114.779
O3	S1	C4	115.282	O3	S1	C8	114.779
C4	S1	C8	71.835	C4	C6	H7	127.677
C4	C6	C8	107.656	H5	C4	C6	134.680
C6	C8	H9	116.549	C6	C8	H10	116.549
H7	C6	C8	124.667	H9	C8	H10	113.636

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

using model chemistry: B3LYP/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	ESP
1	S	1.347	0.898
2	O	-0.527	-0.465
3	O	-0.527	-0.465
4	C	-0.522	-0.317
5	H	0.242	0.231
6	C	-0.096	-0.100
7	H	0.241	0.187
8	C	-0.690	-0.286
9	H	0.266	0.159
10	H	0.266	0.159

	x	y	z	Total
	-2.154	-4.977	0.000	5.423
CHELPG
AIM
ESP	-2.138	-5.018	0.000	5.455

	x	y	z
x	7.182	0.588	0.000
y	0.588	9.599	0.000
z	0.000	0.000	5.916

<r²>	166.698
(<r²>)^1/2	12.911

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

using model chemistry: B3LYP/3-21G

States and conformations

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