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	hartrees
Energy at 0K	-665.313109
Energy at 298.15K	-665.318947
HF Energy	-665.313109
Nuclear repulsion energy	318.513034

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3252	3138	0.85
2	A'	3206	3093	2.41
3	A'	3073	2966	6.06
4	A'	1610	1554	1.26
5	A'	1458	1407	1.55
6	A'	1277	1232	31.48
7	A'	1204	1162	94.41
8	A'	1149	1109	77.91
9	A'	1043	1007	2.21
10	A'	971	937	3.55
11	A'	836	807	2.33
12	A'	724	699	41.73
13	A'	615	594	27.80
14	A'	420	405	15.59
15	A'	402	388	9.93
16	A"	3142	3032	1.56
17	A"	1359	1311	183.58
18	A"	1082	1044	1.51
19	A"	949	916	2.58
20	A"	903	871	2.15
21	A"	728	703	49.42
22	A"	425	410	1.53
23	A"	258	249	0.14
24	A"	204	197	0.64

Atom	x (Å)	y (Å)	z (Å)
S1	0.218	0.453	0.000
O2	0.563	1.095	1.258
O3	0.563	1.095	-1.258
C4	-1.417	-0.279	0.000
H5	-2.401	0.169	0.000
C6	-0.942	-1.529	0.000
H7	-1.486	-2.466	0.000
C8	0.563	-1.370	0.000
H9	1.084	-1.698	0.902
H10	1.084	-1.698	-0.902

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.4543	1.4543	1.7912	2.6339	2.2956	3.3796	1.8551	2.4884	2.4884
O2	1.4543		2.5166	2.7192	3.3507	3.2758	4.2969	2.7673	2.8635	3.5694
O3	1.4543	2.5166		2.7192	3.3507	3.2758	4.2969	2.7673	3.5694	2.8635
C4	1.7912	2.7192	2.7192		1.0810	1.3372	2.1878	2.2611	3.0142	3.0142
H5	2.6339	3.3507	3.3507	1.0810		2.2389	2.7891	3.3399	4.0555	4.0555
C6	2.2956	3.2758	3.2758	1.3372	2.2389		1.0840	1.5132	2.2239	2.2239
H7	3.3796	4.2969	4.2969	2.1878	2.7891	1.0840		2.3243	2.8303	2.8303
C8	1.8551	2.7673	2.7673	2.2611	3.3399	1.5132	2.3243		1.0923	1.0923
H9	2.4884	2.8635	3.5694	3.0142	4.0555	2.2239	2.8303	1.0923		1.8043
H10	2.4884	3.5694	2.8635	3.0142	4.0555	2.2239	2.8303	1.0923	1.8043

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	131.388	S1	C4	C6	93.271
S1	C8	C6	85.288	S1	C8	H9	112.603
S1	C8	H10	112.603	O2	S1	O3	119.811
O2	S1	C4	113.413	O2	S1	C8	112.921
O3	S1	C4	113.413	O3	S1	C8	112.921
C4	S1	C8	76.625	C4	C6	H7	128.977
C4	C6	C8	104.816	H5	C4	C6	135.341
C6	C8	H9	116.271	C6	C8	H10	116.271
H7	C6	C8	126.207	H9	C8	H10	111.368

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

using model chemistry: TPSSh/6-31G(2df,p)

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

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

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