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	hartrees
Energy at 0K	-662.921050
Energy at 298.15K	-662.926741
Nuclear repulsion energy	317.909755

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	3141	3.62
2	A	3135	3096	0.89
3	A	3005	2968	0.23
4	A	1594	1574	0.74
5	A	1374	1357	11.25
6	A	1228	1213	37.69
7	A	1158	1144	163.10
8	A	1120	1106	36.01
9	A	993	980	0.16
10	A	963	951	7.55
11	A	814	804	1.81
12	A	707	698	49.63
13	A	602	594	28.89
14	A	404	399	19.25
15	A	385	380	9.54
16	A	3076	3038	0.35
17	A	1329	1312	200.12
18	A	1033	1020	1.61
19	A	894	883	0.90
20	A	865	854	2.26
21	A	680	671	75.65
22	A	406	401	2.50
23	A	250	247	0.35
24	A	204	202	0.70

Atom	x (Å)	y (Å)	z (Å)
S1	0.215	0.454	0.000
O2	0.559	1.090	1.266
O3	0.559	1.090	-1.266
C4	-1.413	-0.283	0.000
H5	-2.406	0.165	0.000
C6	-0.927	-1.524	0.000
H7	-1.475	-2.469	0.000
C8	0.559	-1.361	0.000
H9	1.082	-1.691	0.910
H10	1.082	-1.691	-0.910

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.4580	1.4580	1.7871	2.6376	2.2842	3.3763	1.8467	2.4862	2.4862
O2	1.4580		2.5324	2.7159	3.3546	3.2626	4.2901	2.7582	2.8522	3.5698
O3	1.4580	2.5324		2.7159	3.3546	3.2626	4.2901	2.7582	3.5698	2.8522
C4	1.7871	2.7159	2.7159		1.0897	1.3334	2.1868	2.2474	3.0063	3.0063
H5	2.6376	3.3546	3.3546	1.0897		2.2458	2.7934	3.3350	4.0552	4.0552
C6	2.2842	3.2626	3.2626	1.3334	2.2458		1.0922	1.4948	2.2117	2.2117
H7	3.3763	4.2901	4.2901	2.1868	2.7934	1.0922		2.3167	2.8237	2.8237
C8	1.8467	2.7582	2.7582	2.2474	3.3350	1.4948	2.3167		1.1004	1.1004
H9	2.4862	2.8522	3.5698	3.0063	4.0552	2.2117	2.8237	1.1004		1.8198
H10	2.4862	3.5698	2.8522	3.0063	4.0552	2.2117	2.8237	1.1004	1.8198

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	131.401	S1	C4	C6	92.953
S1	C8	C6	85.560	S1	C8	H9	112.572
S1	C8	H10	112.572	O2	S1	O3	120.552
O2	S1	C4	113.242	O2	S1	C8	112.621
O3	S1	C4	113.242	O3	S1	C8	112.621
C4	S1	C8	76.390	C4	C6	H7	128.454
C4	C6	C8	105.097	H5	C4	C6	135.646
C6	C8	H9	116.075	C6	C8	H10	116.075
H7	C6	C8	126.449	H9	C8	H10	111.555

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

using model chemistry: LSDA/6-311G**

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	0.853
2	O	-0.423
3	O	-0.423
4	C	-0.191
5	H	0.172
6	C	-0.182
7	H	0.174
8	C	-0.428
9	H	0.224
10	H	0.224

	x	y	z	Total
	-2.111	-4.509	0.000	4.979
CHELPG
AIM
ESP

	x	y	z
x	7.821	0.277	0.000
y	0.277	9.345	0.000
z	0.000	0.000	6.437

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-311G**

States and conformations

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