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	hartrees
Energy at 0K	-655.051481
Energy at 298.15K	-655.055947
Nuclear repulsion energy	290.078393

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3774	3082	16.65
2	A	3724	3040	51.60
3	A	3608	2946	9.15
4	A	1964	1603	1.04
5	A	1750	1429	3.84
6	A	1521	1242	10.16
7	A	1425	1163	9.74
8	A	1243	1015	7.35
9	A	1141	931	0.09
10	A	1009	823	0.25
11	A	883	721	0.03
12	A	787	642	0.32
13	A	393	321	0.92
14	A	190	156	11.38
15	A	148	121	13.25
16	A	3742	3055	4.39
17	A	1282	1047	0.38
18	A	1120	914	0.92
19	A	1086	887	1.89
20	A	863	705	29.24
21	A	526	430	33.55
22	A	389	318	15.41
23	A	195	159	0.01
24	A	164	134	1.62

Atom	x (Å)	y (Å)	z (Å)
S1	-0.042	0.494	0.000
O2	-0.042	1.293	1.647
O3	-0.042	1.293	-1.647
C4	-1.063	-0.995	0.000
H5	-2.141	-1.066	0.000
C6	-0.072	-1.859	0.000
H7	-0.067	-2.942	0.000
C8	1.139	-0.926	0.000
H9	1.758	-0.953	0.896
H10	1.758	-0.953	-0.896

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.8308	1.8308	1.8057	2.6156	2.3531	3.4361	1.8468	2.4772	2.4772
O2	1.8308		3.2944	2.9988	3.5618	3.5566	4.5442	3.0053	2.9748	3.8411
O3	1.8308	3.2944		2.9988	3.5618	3.5566	4.5442	3.0053	3.8411	2.9748
C4	1.8057	2.9988	2.9988		1.0810	1.3141	2.1865	2.2031	2.9598	2.9598
H5	2.6156	3.5618	3.5618	1.0810		2.2160	2.7970	3.2837	4.0025	4.0025
C6	2.3531	3.5566	3.5566	1.3141	2.2160		1.0831	1.5292	2.2298	2.2298
H7	3.4361	4.5442	4.5442	2.1865	2.7970	1.0831		2.3495	2.8438	2.8438
C8	1.8468	3.0053	3.0053	2.2031	3.2837	1.5292	2.3495		1.0892	1.0892
H9	2.4772	2.9748	3.8411	2.9598	4.0025	2.2298	2.8438	1.0892		1.7923
H10	2.4772	3.8411	2.9748	2.9598	4.0025	2.2298	2.8438	1.0892	1.7923

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	128.170	S1	C4	C6	96.652
S1	C8	C6	87.849	S1	C8	H9	112.497
S1	C8	H10	112.497	O2	S1	O3	128.241
O2	S1	C4	111.101	O2	S1	C8	109.607
O3	S1	C4	111.101	O3	S1	C8	109.607
C4	S1	C8	74.186	C4	C6	H7	131.360
C4	C6	C8	101.313	H5	C4	C6	135.179
C6	C8	H9	115.749	C6	C8	H10	115.749
H7	C6	C8	127.327	H9	C8	H10	110.718

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

using model chemistry: HF/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	0.564
2	O	-0.308
3	O	-0.308
4	C	-0.132
5	H	0.104
6	C	-0.042
7	H	0.091
8	C	-0.172
9	H	0.102
10	H	0.102

	x	y	z	Total
	0.349	-4.314	0.000	4.328
CHELPG
AIM
ESP

	x	y	z
x	4.213	-0.572	0.000
y	-0.572	5.665	0.000
z	0.000	0.000	3.984

<r²>	168.906
(<r²>)^1/2	12.996

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

using model chemistry: HF/STO-3G

States and conformations

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