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	hartrees
Energy at 0K	-61.349093
Energy at 298.15K	-61.354809
Nuclear repulsion energy	121.110766

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3227	3128	1.31
2	A	3184	3087	3.12
3	A	3065	2972	9.01
4	A	1587	1538	1.16
5	A	1464	1419	2.08
6	A	1259	1221	28.65
7	A	1189	1152	37.34
8	A	1104	1070	158.88
9	A	1027	996	9.94
10	A	949	920	2.72
11	A	826	801	2.51
12	A	707	686	46.72
13	A	598	580	26.88
14	A	402	389	20.70
15	A	379	367	12.74
16	A	3137	3041	3.87
17	A	1278	1239	226.49
18	A	1074	1041	0.94
19	A	932	904	3.31
20	A	892	865	1.94
21	A	711	690	73.78
22	A	421	408	1.32
23	A	247	240	0.25
24	A	206	200	0.97

Atom	x (Å)	y (Å)	z (Å)
S1	0.245	0.540	0.000
O2	0.595	1.196	1.280
O3	0.595	1.196	-1.280
C4	-1.413	-0.227	0.000
H5	-2.404	0.217	0.000
C6	-0.924	-1.480	0.000
H7	-1.471	-2.422	0.000
C8	0.595	-1.315	0.000
H9	1.116	-1.644	0.905
H10	1.116	-1.644	-0.905

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.4808	1.4808	1.8267	2.6685	2.3341	3.4226	1.8877	2.5191	2.5191
O2	1.4808		2.5610	2.7742	3.4045	3.3332	4.3582	2.8188	2.9115	3.6214
O3	1.4808	2.5610		2.7742	3.4045	3.3332	4.3582	2.8188	3.6214	2.9115
C4	1.8267	2.7742	2.7742		1.0862	1.3447	2.1950	2.2836	3.0363	3.0363
H5	2.6685	3.4045	3.4045	1.0862		2.2516	2.7987	3.3678	4.0829	4.0829
C6	2.3341	3.3332	3.3332	1.3447	2.2516		1.0884	1.5285	2.2380	2.2380
H7	3.4226	4.3582	4.3582	2.1950	2.7987	1.0884		2.3436	2.8487	2.8487
C8	1.8877	2.8188	2.8188	2.2836	3.3678	1.5285	2.3436		1.0949	1.0949
H9	2.5191	2.9115	3.6214	3.0363	4.0829	2.2380	2.8487	1.0949		1.8110
H10	2.5191	3.6214	2.9115	3.0363	4.0829	2.2380	2.8487	1.0949	1.8110

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	131.020	S1	C4	C6	93.539
S1	C8	C6	85.511	S1	C8	H9	112.526
S1	C8	H10	112.526	O2	S1	O3	119.708
O2	S1	C4	113.610	O2	S1	C8	113.059
O3	S1	C4	113.610	O3	S1	C8	113.059
C4	S1	C8	75.855	C4	C6	H7	128.573
C4	C6	C8	105.094	H5	C4	C6	135.441
C6	C8	H9	116.119	C6	C8	H10	116.119
H7	C6	C8	126.333	H9	C8	H10	111.579

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

using model chemistry: B3LYP/CEP-121G*

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	0.734
2	O	-0.416
3	O	-0.416
4	C	-0.146
5	H	0.252
6	C	-0.252
7	H	0.235
8	C	-0.429
9	H	0.219
10	H	0.219

	x	y	z	Total
	-2.200	-4.714	0.000	5.202
CHELPG
AIM
ESP

	x	y	z
x	8.029	0.268	0.000
y	0.268	9.698	0.000
z	0.000	0.000	6.698

<r²>	121.174
(<r²>)^1/2	11.008

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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