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	hartrees
Energy at 0K	-663.110032
Energy at 298.15K	-663.116385
Nuclear repulsion energy	322.947280

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3424	3097	1.38
2	A	3385	3061	2.43
3	A	3250	2939	7.21
4	A	1761	1592	6.35
5	A	1603	1450	3.18
6	A	1411	1276	57.80
7	A	1349	1220	45.47
8	A	1254	1134	247.83
9	A	1146	1036	9.53
10	A	1026	928	3.21
11	A	943	853	5.77
12	A	845	764	57.10
13	A	708	640	38.65
14	A	480	434	37.52
15	A	469	424	34.27
16	A	3318	3001	2.94
17	A	1451	1312	319.96
18	A	1204	1089	0.80
19	A	1042	942	3.00
20	A	1036	937	2.19
21	A	800	723	81.66
22	A	483	437	0.61
23	A	302	274	0.41
24	A	231	209	1.69

Atom	x (Å)	y (Å)	z (Å)
S1	-0.022	0.493	0.000
O2	-0.022	1.211	1.229
O3	-0.022	1.211	-1.229
C4	-1.100	-0.906	0.000
H5	-2.170	-0.973	0.000
C6	-0.110	-1.779	0.000
H7	-0.146	-2.851	0.000
C8	1.132	-0.905	0.000
H9	1.738	-0.950	0.893
H10	1.738	-0.950	-0.893

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.4234	1.4234	1.7663	2.6003	2.2732	3.3465	1.8119	2.4446	2.4446
O2	1.4234		2.4575	2.6750	3.3006	3.2339	4.2463	2.7051	2.8074	3.5030
O3	1.4234	2.4575		2.6750	3.3006	3.2339	4.2463	2.7051	3.5030	2.8074
C4	1.7663	2.6750	2.6750		1.0712	1.3203	2.1670	2.2322	2.9761	2.9761
H5	2.6003	3.3006	3.3006	1.0712		2.2116	2.7609	3.3020	4.0085	4.0085
C6	2.2732	3.2339	3.2339	1.3203	2.2116		1.0733	1.5184	2.2135	2.2135
H7	3.3465	4.2463	4.2463	2.1670	2.7609	1.0733		2.3287	2.8220	2.8220
C8	1.8119	2.7051	2.7051	2.2322	3.3020	1.5184	2.3287		1.0805	1.0805
H9	2.4446	2.8074	3.5030	2.9761	4.0085	2.2135	2.8220	1.0805		1.7861
H10	2.4446	3.5030	2.8074	2.9761	4.0085	2.2135	2.8220	1.0805	1.7861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	131.240	S1	C4	C6	93.743
S1	C8	C6	85.609	S1	C8	H9	112.935
S1	C8	H10	112.935	O2	S1	O3	119.365
O2	S1	C4	113.557	O2	S1	C8	112.914
O3	S1	C4	113.557	O3	S1	C8	112.914
C4	S1	C8	77.181	C4	C6	H7	129.453
C4	C6	C8	103.467	H5	C4	C6	135.017
C6	C8	H9	115.772	C6	C8	H10	115.772
H7	C6	C8	127.081	H9	C8	H10	111.492

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

using model chemistry: HF/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	CHELPG	ESP
1	S	1.280	1.427	1.390
2	O	-0.622	-0.696	-0.668
3	O	-0.622	-0.696	-0.668
4	C	-0.323	-0.411	-0.452
5	H	0.268	0.238	0.266
6	C	-0.223	-0.039	-0.028
7	H	0.258	0.156	0.178
8	C	-0.578	-0.174	-0.334
9	H	0.281	0.097	0.158
10	H	0.281	0.097	0.158

	x	y	z	Total
	0.309	-5.925	0.000	5.934
CHELPG
AIM
ESP	0.322	-5.936	0.000	5.945

	x	y	z
x	7.100	-0.661	0.000
y	-0.661	7.909	0.000
z	0.000	0.000	5.551

<r²>	145.182
(<r²>)^1/2	12.049

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

using model chemistry: HF/6-311G*

States and conformations

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