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	hartrees
Energy at 0K	-665.254425
Energy at 298.15K	-665.260115
Nuclear repulsion energy	313.041912

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3242	3145	0.80
2	A	3200	3104	0.92
3	A	3069	2977	3.55
4	A	1622	1573	1.11
5	A	1422	1379	3.16
6	A	1256	1218	24.22
7	A	1169	1134	57.84
8	A	1102	1069	134.27
9	A	1014	983	4.06
10	A	962	933	4.09
11	A	817	793	2.49
12	A	683	663	53.84
13	A	590	572	28.72
14	A	397	386	18.38
15	A	373	362	9.94
16	A	3144	3049	0.64
17	A	1285	1247	192.66
18	A	1067	1035	0.52
19	A	928	900	2.01
20	A	877	851	3.43
21	A	709	688	55.25
22	A	415	403	0.63
23	A	245	238	0.30
24	A	204	198	1.17

Atom	x (Å)	y (Å)	z (Å)
S1	0.220	0.464	0.000
O2	0.565	1.117	1.285
O3	0.565	1.117	-1.285
C4	-1.430	-0.309	0.000
H5	-2.430	0.126	0.000
C6	-0.939	-1.556	0.000
H7	-1.486	-2.502	0.000
C8	0.565	-1.386	0.000
H9	1.092	-1.709	0.910
H10	1.092	-1.709	-0.910

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.4818	1.4818	1.8220	2.6710	2.3294	3.4219	1.8828	2.5127	2.5127
O2	1.4818		2.5695	2.7686	3.4063	3.3256	4.3538	2.8138	2.8991	3.6168
O3	1.4818	2.5695		2.7686	3.4063	3.3256	4.3538	2.8138	3.6168	2.8991
C4	1.8220	2.7686	2.7686		1.0904	1.3401	2.1939	2.2675	3.0248	3.0248
H5	2.6710	3.4063	3.4063	1.0904		2.2475	2.7928	3.3553	4.0743	4.0743
C6	2.3294	3.3256	3.3256	1.3401	2.2475		1.0926	1.5142	2.2313	2.2313
H7	3.4219	4.3538	4.3538	2.1939	2.7928	1.0926		2.3349	2.8465	2.8465
C8	1.8828	2.8138	2.8138	2.2675	3.3553	1.5142	2.3349		1.0999	1.0999
H9	2.5127	2.8991	3.6168	3.0248	4.0743	2.2313	2.8465	1.0999		1.8200
H10	2.5127	3.6168	2.8991	3.0248	4.0743	2.2313	2.8465	1.0999	1.8200

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	131.362	S1	C4	C6	93.646
S1	C8	C6	85.860	S1	C8	H9	112.104
S1	C8	H10	112.104	O2	S1	O3	120.225
O2	S1	C4	113.458	O2	S1	C8	112.960
O3	S1	C4	113.458	O3	S1	C8	112.960
C4	S1	C8	75.455	C4	C6	H7	128.522
C4	C6	C8	105.039	H5	C4	C6	134.992
C6	C8	H9	116.304	C6	C8	H10	116.304
H7	C6	C8	126.438	H9	C8	H10	111.650

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

using model chemistry: B3LYP/cc-pVDZ

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	0.834
2	O	-0.436
3	O	-0.436
4	C	-0.074
5	H	0.020
6	C	-0.021
7	H	0.021
8	C	-0.056
9	H	0.074
10	H	0.074

	x	y	z	Total
	-2.039	-4.291	0.000	4.751
CHELPG
AIM
ESP

	x	y	z
x	7.520	0.239	0.000
y	0.239	9.052	0.000
z	0.000	0.000	6.088

<r²>	152.036
(<r²>)^1/2	12.330

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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