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	hartrees
Energy at 0K	-664.834355
Energy at 298.15K
HF Energy	-664.525671
Nuclear repulsion energy	316.282974

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3301	3132	0.92
2	A'	3261	3094	1.01
3	A'	3124	2964	2.98
4	A'	1622	1539	1.18
5	A'	1501	1424	2.41
6	A'	1299	1232	27.44
7	A'	1222	1160	46.57
8	A'	1143	1084	135.49
9	A'	1061	1006	6.33
10	A'	983	933	3.01
11	A'	847	803	2.55
12	A'	740	702	51.78
13	A'	622	590	30.86
14	A'	419	397	19.11
15	A'	395	375	11.64
16	A"	3193	3029	0.62
17	A"	1336	1267	199.11
18	A"	1101	1045	0.78
19	A"	954	905	2.79
20	A"	913	866	0.36
21	A"	730	693	66.91
22	A"	433	411	1.11
23	A"	254	241	0.40
24	A"	213	202	1.24

Atom	x (Å)	y (Å)	z (Å)
S1	0.217	0.451	0.000
O2	0.564	1.089	1.260
O3	0.564	1.089	-1.260
C4	-1.413	-0.274	0.000
H5	-2.398	0.176	0.000
C6	-0.947	-1.531	0.000
H7	-1.489	-2.469	0.000
C8	0.564	-1.355	0.000
H9	1.081	-1.693	0.900
H10	1.081	-1.693	-0.900

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.4544	1.4544	1.7844	2.6293	2.2988	3.3825	1.8391	2.4809	2.4809
O2	1.4544		2.5207	2.7118	3.3453	3.2764	4.2970	2.7498	2.8525	3.5604
O3	1.4544	2.5207		2.7118	3.3453	3.2764	4.2970	2.7498	3.5604	2.8525
C4	1.7844	2.7118	2.7118		1.0822	1.3414	2.1971	2.2536	3.0082	3.0082
H5	2.6293	3.3453	3.3453	1.0822		2.2408	2.7973	3.3340	4.0508	4.0508
C6	2.2988	3.2764	3.2764	1.3414	2.2408		1.0837	1.5207	2.2248	2.2248
H7	3.3825	4.2970	4.2970	2.1971	2.7973	1.0837		2.3360	2.8322	2.8322
C8	1.8391	2.7498	2.7498	2.2536	3.3340	1.5207	2.3360		1.0922	1.0922
H9	2.4809	2.8525	3.5604	3.0082	4.0508	2.2248	2.8322	1.0922		1.8008
H10	2.4809	3.5604	2.8525	3.0082	4.0508	2.2248	2.8322	1.0922	1.8008

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	131.474	S1	C4	C6	93.602
S1	C8	C6	85.790	S1	C8	H9	113.156
S1	C8	H10	113.156	O2	S1	O3	120.125
O2	S1	C4	113.315	O2	S1	C8	112.693
O3	S1	C4	113.315	O3	S1	C8	112.693
C4	S1	C8	76.901	C4	C6	H7	129.598
C4	C6	C8	103.708	H5	C4	C6	134.924
C6	C8	H9	115.773	C6	C8	H10	115.773
H7	C6	C8	126.694	H9	C8	H10	111.062

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

using model chemistry: B2PLYP=FULLultrafine/6-31G*

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: B2PLYP=FULLultrafine/6-31G*

States and conformations

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