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	hartrees
Energy at 0K	-665.276920
Energy at 298.15K	-665.282796
Nuclear repulsion energy	318.925330

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3266	3136	1.02
2	A	3221	3093	1.22
3	A	3094	2970	2.47
4	A	1637	1572	1.52
5	A	1450	1392	5.42
6	A	1278	1227	37.34
7	A	1204	1156	93.48
8	A	1153	1107	128.76
9	A	1038	997	2.51
10	A	981	942	4.41
11	A	840	807	3.35
12	A	738	709	50.78
13	A	624	599	31.77
14	A	422	405	21.95
15	A	407	390	14.78
16	A	3166	3039	0.42
17	A	1351	1297	230.06
18	A	1082	1039	1.44
19	A	937	900	1.52
20	A	914	877	2.44
21	A	716	687	70.11
22	A	424	408	1.27
23	A	262	252	0.34
24	A	206	198	1.03

Atom	x (Å)	y (Å)	z (Å)
S1	0.217	0.451	0.000
O2	0.561	1.087	1.258
O3	0.561	1.087	-1.258
C4	-1.411	-0.280	0.000
H5	-2.394	0.167	0.000
C6	-0.936	-1.522	0.000
H7	-1.480	-2.457	0.000
C8	0.561	-1.356	0.000
H9	1.076	-1.686	0.901
H10	1.076	-1.686	-0.901

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.4504	1.4504	1.7847	2.6258	2.2854	3.3670	1.8403	2.4737	2.4737
O2	1.4504		2.5155	2.7087	3.3399	3.2599	4.2781	2.7479	2.8427	3.5518
O3	1.4504	2.5155		2.7087	3.3399	3.2599	4.2781	2.7479	3.5518	2.8427
C4	1.7847	2.7087	2.7087		1.0791	1.3306	2.1783	2.2468	2.9961	2.9961
H5	2.6258	3.3399	3.3399	1.0791		2.2316	2.7785	3.3240	4.0354	4.0354
C6	2.2854	3.2599	3.2599	1.3306	2.2316		1.0816	1.5054	2.2102	2.2102
H7	3.3670	4.2781	4.2781	2.1783	2.7785	1.0816		2.3184	2.8176	2.8176
C8	1.8403	2.7479	2.7479	2.2468	3.3240	1.5054	2.3184		1.0893	1.0893
H9	2.4737	2.8427	3.5518	2.9961	4.0354	2.2102	2.8176	1.0893		1.8027
H10	2.4737	3.5518	2.8427	2.9961	4.0354	2.2102	2.8176	1.0893	1.8027

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	131.362	S1	C4	C6	93.231
S1	C8	C6	85.553	S1	C8	H9	112.684
S1	C8	H10	112.684	O2	S1	O3	120.261
O2	S1	C4	113.308	O2	S1	C8	112.704
O3	S1	C4	113.308	O3	S1	C8	112.704
C4	S1	C8	76.589	C4	C6	H7	128.830
C4	C6	C8	104.627	H5	C4	C6	135.407
C6	C8	H9	115.901	C6	C8	H10	115.901
H7	C6	C8	126.543	H9	C8	H10	111.677

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

using model chemistry: B1B95/6-311G**

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
1	S	0.913
2	O	-0.470
3	O	-0.470
4	C	-0.154
5	H	0.152
6	C	-0.170
7	H	0.152
8	C	-0.349
9	H	0.198
10	H	0.198

	x	y	z	Total
	-2.234	-4.675	0.000	5.181
CHELPG
AIM
ESP

	x	y	z
x	7.479	0.218	0.000
y	0.218	9.013	0.000
z	0.000	0.000	6.207

<r²>	147.472
(<r²>)^1/2	12.144

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

using model chemistry: B1B95/6-311G**

States and conformations

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