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	hartrees
Energy at 0K	-663.040796
Energy at 298.15K	-663.047163
Nuclear repulsion energy	322.381673

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3439	3104	2.25
2	A	3397	3066	1.28
3	A	3249	2933	4.55
4	A	1776	1603	7.32
5	A	1595	1439	2.79
6	A	1418	1280	60.50
7	A	1352	1221	50.84
8	A	1261	1138	214.62
9	A	1153	1041	8.10
10	A	1030	930	3.79
11	A	948	855	5.57
12	A	859	775	54.66
13	A	713	643	34.80
14	A	481	434	35.62
15	A	470	424	30.56
16	A	3318	2995	0.91
17	A	1459	1317	305.81
18	A	1202	1085	0.81
19	A	1049	947	0.56
20	A	1040	939	5.23
21	A	818	738	77.77
22	A	488	441	0.59
23	A	299	269	0.38
24	A	233	211	2.09

Atom	x (Å)	y (Å)	z (Å)
S1	-0.022	0.489	0.000
O2	-0.022	1.214	1.234
O3	-0.022	1.214	-1.234
C4	-1.100	-0.906	0.000
H5	-2.169	-0.975	0.000
C6	-0.108	-1.779	0.000
H7	-0.143	-2.852	0.000
C8	1.132	-0.903	0.000
H9	1.741	-0.948	0.893
H10	1.741	-0.948	-0.893

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.4314	1.4314	1.7626	2.5984	2.2701	3.3436	1.8082	2.4437	2.4437
O2	1.4314		2.4683	2.6792	3.3052	3.2392	4.2515	2.7088	2.8107	3.5087
O3	1.4314	2.4683		2.6792	3.3052	3.2392	4.2515	2.7088	3.5087	2.8107
C4	1.7626	2.6792	2.6792		1.0711	1.3220	2.1696	2.2320	2.9781	2.9781
H5	2.5984	3.3052	3.3052	1.0711		2.2122	2.7624	3.3016	4.0103	4.0103
C6	2.2701	3.2392	3.2392	1.3220	2.2122		1.0735	1.5187	2.2151	2.2151
H7	3.3436	4.2515	4.2515	2.1696	2.7624	1.0735		2.3291	2.8230	2.8230
C8	1.8082	2.7088	2.7088	2.2320	3.3016	1.5187	2.3291		1.0820	1.0820
H9	2.4437	2.8107	3.5087	2.9781	4.0103	2.2151	2.8230	1.0820		1.7869
H10	2.4437	3.5087	2.8107	2.9781	4.0103	2.2151	2.8230	1.0820	1.7869

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	131.421	S1	C4	C6	93.681
S1	C8	C6	85.589	S1	C8	H9	113.040
S1	C8	H10	113.040	O2	S1	O3	119.122
O2	S1	C4	113.631	O2	S1	C8	112.954
O3	S1	C4	113.631	O3	S1	C8	112.954
C4	S1	C8	77.366	C4	C6	H7	129.550
C4	C6	C8	103.364	H5	C4	C6	134.898
C6	C8	H9	115.788	C6	C8	H10	115.788
H7	C6	C8	127.086	H9	C8	H10	111.331

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

using model chemistry: HF/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	CHELPG
1	S	1.465	1.281
2	O	-0.647	-0.638
3	O	-0.647	-0.638
4	C	-0.360	-0.381
5	H	0.203	0.233
6	C	-0.100	-0.050
7	H	0.192	0.157
8	C	-0.498	-0.162
9	H	0.196	0.098
10	H	0.196	0.098

	x	y	z	Total
	0.289	-5.700	0.000	5.708
CHELPG
AIM
ESP

	x	y	z
x	6.943	-0.624	0.000
y	-0.624	7.665	0.000
z	0.000	0.000	5.246

<r²>	145.118
(<r²>)^1/2	12.046

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

using model chemistry: HF/6-31G**

States and conformations

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