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	hartrees
Energy at 0K	-663.208548
Energy at 298.15K	-663.214988
Nuclear repulsion energy	325.650353

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3401	3090	1.31
2	A	3360	3053	1.11
3	A	3221	2926	6.54
4	A	1749	1589	6.55
5	A	1588	1443	4.45
6	A	1415	1286	83.06
7	A	1357	1233	112.02
8	A	1299	1180	148.02
9	A	1149	1044	2.34
10	A	1025	931	4.47
11	A	947	861	6.09
12	A	851	773	45.83
13	A	719	653	44.17
14	A	498	452	27.95
15	A	485	440	27.81
16	A	3284	2984	1.28
17	A	1504	1366	321.05
18	A	1203	1093	0.96
19	A	1062	965	1.10
20	A	1036	942	5.90
21	A	814	740	65.08
22	A	492	447	0.96
23	A	310	282	0.23
24	A	234	213	0.85

Atom	x (Å)	y (Å)	z (Å)
S1	-0.021	0.487	0.000
O2	-0.021	1.203	1.210
O3	-0.021	1.203	-1.210
C4	-1.099	-0.895	0.000
H5	-2.166	-0.969	0.000
C6	-0.111	-1.768	0.000
H7	-0.146	-2.839	0.000
C8	1.129	-0.894	0.000
H9	1.735	-0.944	0.892
H10	1.735	-0.944	-0.892

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.4056	1.4056	1.7529	2.5926	2.2570	3.3287	1.7972	2.4345	2.4345
O2	1.4056		2.4198	2.6506	3.2833	3.2088	4.2208	2.6800	2.7913	3.4797
O3	1.4056	2.4198		2.6506	3.2833	3.2088	4.2208	2.6800	3.4797	2.7913
C4	1.7529	2.6506	2.6506		1.0693	1.3183	2.1652	2.2277	2.9718	2.9718
H5	2.5926	3.2833	3.2833	1.0693		2.2044	2.7525	3.2953	4.0019	4.0019
C6	2.2570	3.2088	3.2088	1.3183	2.2044		1.0717	1.5169	2.2103	2.2103
H7	3.3287	4.2208	4.2208	2.1652	2.7525	1.0717		2.3255	2.8159	2.8159
C8	1.7972	2.6800	2.6800	2.2277	3.2953	1.5169	2.3255		1.0798	1.0798
H9	2.4345	2.7913	3.4797	2.9718	4.0019	2.2103	2.8159	1.0798		1.7839
H10	2.4345	3.4797	2.7913	2.9718	4.0019	2.2103	2.8159	1.0798	1.7839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	131.934	S1	C4	C6	93.519
S1	C8	C6	85.405	S1	C8	H9	113.230
S1	C8	H10	113.230	O2	S1	O3	118.811
O2	S1	C4	113.658	O2	S1	C8	113.032
O3	S1	C4	113.658	O3	S1	C8	113.032
C4	S1	C8	77.722	C4	C6	H7	129.611
C4	C6	C8	103.354	H5	C4	C6	134.547
C6	C8	H9	115.659	C6	C8	H10	115.659
H7	C6	C8	127.035	H9	C8	H10	111.377

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

using model chemistry: HF/6-311+G(3df,2p)

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	1.415
2	O	-0.781
3	O	-0.781
4	C	-0.055
5	H	0.173
6	C	-0.114
7	H	0.159
8	C	-0.348
9	H	0.166
10	H	0.166

	x	y	z	Total
	0.263	-5.457	0.000	5.463
CHELPG
AIM
ESP

	x	y	z
x	7.804	-0.473	0.000
y	-0.473	8.790	0.000
z	0.000	0.000	6.652

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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