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	hartrees
Energy at 0K	-663.102243
Energy at 298.15K	-663.108645
Nuclear repulsion energy	324.715133

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3416	3093	1.25
2	A	3371	3052	1.70
3	A	3230	2925	6.78
4	A	1763	1596	7.07
5	A	1586	1436	2.51
6	A	1411	1278	78.00
7	A	1352	1224	101.39
8	A	1291	1169	138.40
9	A	1148	1040	2.23
10	A	1026	929	4.41
11	A	945	856	6.14
12	A	848	768	49.58
13	A	716	648	40.79
14	A	492	446	26.95
15	A	479	434	27.22
16	A	3297	2986	1.84
17	A	1504	1362	283.68
18	A	1199	1085	1.07
19	A	1061	960	1.83
20	A	1031	934	4.20
21	A	817	740	58.94
22	A	488	442	0.75
23	A	305	277	0.23
24	A	232	210	1.19

Atom	x (Å)	y (Å)	z (Å)
S1	-0.021	0.489	0.000
O2	-0.021	1.205	1.215
O3	-0.021	1.205	-1.215
C4	-1.101	-0.898	0.000
H5	-2.169	-0.972	0.000
C6	-0.112	-1.772	0.000
H7	-0.145	-2.845	0.000
C8	1.130	-0.898	0.000
H9	1.739	-0.947	0.893
H10	1.739	-0.947	-0.893

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.4107	1.4107	1.7578	2.5979	2.2630	3.3363	1.8030	2.4407	2.4407
O2	1.4107		2.4308	2.6583	3.2913	3.2170	4.2303	2.6885	2.7987	3.4892
O3	1.4107	2.4308		2.6583	3.2913	3.2170	4.2303	2.6885	3.4892	2.7987
C4	1.7578	2.6583	2.6583		1.0704	1.3201	2.1690	2.2312	2.9773	2.9773
H5	2.5979	3.2913	3.2913	1.0704		2.2069	2.7571	3.2999	4.0084	4.0084
C6	2.2630	3.2170	3.2170	1.3201	2.2069		1.0734	1.5185	2.2142	2.2142
H7	3.3363	4.2303	4.2303	2.1690	2.7571	1.0734		2.3270	2.8192	2.8192
C8	1.8030	2.6885	2.6885	2.2312	3.2999	1.5185	2.3270		1.0818	1.0818
H9	2.4407	2.7987	3.4892	2.9773	4.0084	2.2142	2.8192	1.0818		1.7861
H10	2.4407	3.4892	2.7987	2.9773	4.0084	2.2142	2.8192	1.0818	1.7861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	131.901	S1	C4	C6	93.563
S1	C8	C6	85.436	S1	C8	H9	113.191
S1	C8	H10	113.191	O2	S1	O3	118.989
O2	S1	C4	113.614	O2	S1	C8	112.993
O3	S1	C4	113.614	O3	S1	C8	112.993
C4	S1	C8	77.589	C4	C6	H7	129.694
C4	C6	C8	103.412	H5	C4	C6	134.536
C6	C8	H9	115.738	C6	C8	H10	115.738
H7	C6	C8	126.893	H9	C8	H10	111.290

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

using model chemistry: HF/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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Number	Element	Mulliken
1	S	0.852
2	O	-0.422
3	O	-0.422
4	C	-0.252
5	H	0.203
6	C	-0.122
7	H	0.189
8	C	-0.403
9	H	0.189
10	H	0.189

	x	y	z	Total
	0.196	-5.304	0.000	5.308
CHELPG
AIM
ESP

	x	y	z
x	7.178	-0.526	0.000
y	-0.526	7.906	0.000
z	0.000	0.000	5.550

<r²>	143.126
(<r²>)^1/2	11.964

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

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

States and conformations

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