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	hartrees
Energy at 0K	-662.771039
Energy at 298.15K	-662.776432
Nuclear repulsion energy	299.739107

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3500	3151	7.30
2	A	3451	3107	2.52
3	A	3312	2982	1.87
4	A	1752	1577	0.47
5	A	1600	1441	9.71
6	A	1384	1246	17.02
7	A	1333	1200	18.82
8	A	1158	1042	0.99
9	A	1037	933	4.80
10	A	910	819	5.06
11	A	734	661	16.75
12	A	698	628	13.76
13	A	513	462	0.92
14	A	300	270	39.95
15	A	284	256	38.34
16	A	3413	3073	0.00
17	A	1211	1091	6.24
18	A	1053	948	0.01
19	A	1031	928	2.33
20	A	878	791	99.62
21	A	777	700	42.27
22	A	426	383	0.13
23	A	231	208	0.01
24	A	181	163	2.14

Atom	x (Å)	y (Å)	z (Å)
S1	-0.033	0.498	0.000
O2	-0.033	1.316	1.423
O3	-0.033	1.316	-1.423
C4	-1.103	-1.001	0.000
H5	-2.168	-1.054	0.000
C6	-0.086	-1.862	0.000
H7	-0.107	-2.930	0.000
C8	1.158	-0.981	0.000
H9	1.753	-0.991	0.896
H10	1.753	-0.991	-0.896

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.6416	1.6416	1.8427	2.6396	2.3606	3.4294	1.8987	2.4921	2.4921
O2	1.6416		2.8467	2.9229	3.4929	3.4824	4.4792	2.9529	2.9652	3.7271
O3	1.6416	2.8467		2.9229	3.4929	3.4824	4.4792	2.9529	3.7271	2.9652
C4	1.8427	2.9229	2.9229		1.0659	1.3318	2.1706	2.2609	2.9935	2.9935
H5	2.6396	3.4929	3.4929	1.0659		2.2327	2.7869	3.3263	4.0225	4.0225
C6	2.3606	3.4824	3.4824	1.3318	2.2327		1.0688	1.5243	2.2235	2.2235
H7	3.4294	4.4792	4.4792	2.1706	2.7869	1.0688		2.3238	2.8326	2.8326
C8	1.8987	2.9529	2.9529	2.2609	3.3263	1.5243	2.3238		1.0755	1.0755
H9	2.4921	2.9652	3.7271	2.9935	4.0225	2.2235	2.8326	1.0755		1.7911
H10	2.4921	3.7271	2.9652	2.9935	4.0225	2.2235	2.8326	1.0755	1.7911

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	128.321	S1	C4	C6	94.714
S1	C8	C6	86.471	S1	C8	H9	110.770
S1	C8	H10	110.770	O2	S1	O3	120.241
O2	S1	C4	113.921	O2	S1	C8	112.838
O3	S1	C4	113.921	O3	S1	C8	112.838
C4	S1	C8	74.341	C4	C6	H7	129.105
C4	C6	C8	104.474	H5	C4	C6	136.965
C6	C8	H9	116.510	C6	C8	H10	116.510
H7	C6	C8	126.421	H9	C8	H10	112.747

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

using model chemistry: HF/SDD

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	1.212
2	O	-0.715
3	O	-0.715
4	C	-0.300
5	H	0.279
6	C	-0.078
7	H	0.259
8	C	-0.500
9	H	0.279
10	H	0.279

	x	y	z	Total
	0.628	-7.858	0.000	7.884
CHELPG
AIM
ESP

	x	y	z
x	7.046	-0.840	0.000
y	-0.840	9.591	0.000
z	0.000	0.000	6.906

<r²>	164.438
(<r²>)^1/2	12.823

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

using model chemistry: HF/SDD

States and conformations

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