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	hartrees
Energy at 0K	-665.258730
Energy at 298.15K	-665.264497
HF Energy	-665.258730
Nuclear repulsion energy	315.605321

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3275	3142	0.81
2	A'	3230	3099	2.44
3	A'	3095	2970	5.62
4	A'	1624	1558	1.02
5	A'	1490	1429	1.59
6	A'	1289	1236	25.83
7	A'	1208	1159	47.75
8	A'	1130	1084	134.61
9	A'	1051	1009	7.30
10	A'	975	936	2.92
11	A'	834	800	2.22
12	A'	724	694	47.22
13	A'	609	585	27.76
14	A'	411	394	18.18
15	A'	388	372	10.18
16	A"	3163	3034	1.59
17	A"	1322	1269	202.77
18	A"	1090	1046	0.95
19	A"	947	909	2.92
20	A"	905	868	0.88
21	A"	725	696	66.74
22	A"	425	407	1.50
23	A"	248	238	0.33
24	A"	206	198	1.00

Atom	x (Å)	y (Å)	z (Å)
S1	0.217	0.452	0.000
O2	0.565	1.091	1.261
O3	0.565	1.091	-1.261
C4	-1.414	-0.276	0.000
H5	-2.400	0.174	0.000
C6	-0.946	-1.533	0.000
H7	-1.489	-2.473	0.000
C8	0.565	-1.358	0.000
H9	1.082	-1.698	0.902
H10	1.082	-1.698	-0.902

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.4562	1.4562	1.7860	2.6316	2.3008	3.3860	1.8430	2.4866	2.4866
O2	1.4562		2.5227	2.7159	3.3501	3.2804	4.3024	2.7545	2.8589	3.5668
O3	1.4562	2.5227		2.7159	3.3501	3.2804	4.3024	2.7545	3.5668	2.8589
C4	1.7860	2.7159	2.7159		1.0836	1.3418	2.1988	2.2558	3.0114	3.0114
H5	2.6316	3.3501	3.3501	1.0836		2.2425	2.8000	3.3374	4.0552	4.0552
C6	2.3008	3.2804	3.2804	1.3418	2.2425		1.0852	1.5213	2.2261	2.2261
H7	3.3860	4.3024	4.3024	2.1988	2.8000	1.0852		2.3368	2.8326	2.8326
C8	1.8430	2.7545	2.7545	2.2558	3.3374	1.5213	2.3368		1.0937	1.0937
H9	2.4866	2.8589	3.5668	3.0114	4.0552	2.2261	2.8326	1.0937		1.8031
H10	2.4866	3.5668	2.8589	3.0114	4.0552	2.2261	2.8326	1.0937	1.8031

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	131.430	S1	C4	C6	93.628
S1	C8	C6	85.729	S1	C8	H9	113.238
S1	C8	H10	113.238	O2	S1	O3	120.041
O2	S1	C4	113.401	O2	S1	C8	112.685
O3	S1	C4	113.401	O3	S1	C8	112.685
C4	S1	C8	76.847	C4	C6	H7	129.610
C4	C6	C8	103.796	H5	C4	C6	134.942
C6	C8	H9	115.733	C6	C8	H10	115.733
H7	C6	C8	126.593	H9	C8	H10	111.046

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

using model chemistry: TPSSh/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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Number	Element	Mulliken
1	S	1.118
2	O	-0.498
3	O	-0.498
4	C	-0.335
5	H	0.212
6	C	-0.110
7	H	0.205
8	C	-0.552
9	H	0.228
10	H	0.228

	x	y	z	Total
	-2.116	-4.439	0.000	4.918
CHELPG
AIM
ESP

	x	y	z
x	7.282	0.255	0.000
y	0.255	8.775	0.000
z	0.000	0.000	5.909

<r²>	149.613
(<r²>)^1/2	12.232

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

using model chemistry: TPSSh/6-31G*

States and conformations

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