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	hartrees
Energy at 0K	-665.230040
Energy at 298.15K	-665.235989
HF Energy	-665.230040
Nuclear repulsion energy	318.881764

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3280	3138	1.31
2	A'	3235	3094	1.04
3	A'	3104	2969	2.78
4	A'	1651	1579	1.96
5	A'	1468	1404	6.13
6	A'	1291	1235	44.94
7	A'	1221	1168	118.51
8	A'	1173	1122	112.49
9	A'	1054	1008	2.06
10	A'	977	934	5.06
11	A'	854	817	3.21
12	A'	747	714	54.06
13	A'	635	608	34.31
14	A'	429	410	23.10
15	A'	418	400	17.54
16	A"	3178	3039	0.40
17	A"	1378	1318	245.07
18	A"	1092	1045	1.74
19	A"	944	903	1.16
20	A"	927	887	1.65
21	A"	715	684	74.69
22	A"	434	415	1.45
23	A"	269	258	0.43
24	A"	213	204	1.03

Atom	x (Å)	y (Å)	z (Å)
S1	0.216	0.453	0.000
O2	0.562	1.089	1.260
O3	0.562	1.089	-1.260
C4	-1.413	-0.283	0.000
H5	-2.396	0.163	0.000
C6	-0.939	-1.525	0.000
H7	-1.484	-2.460	0.000
C8	0.562	-1.357	0.000
H9	1.079	-1.685	0.903
H10	1.079	-1.685	-0.903

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.4532	1.4532	1.7882	2.6286	2.2906	3.3727	1.8426	2.4752	2.4752
O2	1.4532		2.5203	2.7153	3.3462	3.2670	4.2856	2.7512	2.8434	3.5546
O3	1.4532	2.5203		2.7153	3.3462	3.2670	4.2856	2.7512	3.5546	2.8434
C4	1.7882	2.7153	2.7153		1.0795	1.3296	2.1781	2.2488	2.9981	2.9981
H5	2.6286	3.3462	3.3462	1.0795		2.2304	2.7775	3.3264	4.0378	4.0378
C6	2.2906	3.2670	3.2670	1.3296	2.2304		1.0821	1.5106	2.2159	2.2159
H7	3.3727	4.2856	4.2856	2.1781	2.7775	1.0821		2.3244	2.8250	2.8250
C8	1.8426	2.7512	2.7512	2.2488	3.3264	1.5106	2.3244		1.0902	1.0902
H9	2.4752	2.8434	3.5546	2.9981	4.0378	2.2159	2.8250	1.0902		1.8054
H10	2.4752	3.5546	2.8434	2.9981	4.0378	2.2159	2.8250	1.0902	1.8054

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	131.273	S1	C4	C6	93.392
S1	C8	C6	85.565	S1	C8	H9	112.584
S1	C8	H10	112.584	O2	S1	O3	120.255
O2	S1	C4	113.390	O2	S1	C8	112.647
O3	S1	C4	113.390	O3	S1	C8	112.647
C4	S1	C8	76.521	C4	C6	H7	128.864
C4	C6	C8	104.522	H5	C4	C6	135.334
C6	C8	H9	115.917	C6	C8	H10	115.917
H7	C6	C8	126.614	H9	C8	H10	111.786

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

using model chemistry: wB97X-D/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	0.958
2	O	-0.488
3	O	-0.488
4	C	-0.168
5	H	0.158
6	C	-0.177
7	H	0.156
8	C	-0.341
9	H	0.195
10	H	0.195

	x	y	z	Total
	-2.281	-4.785	0.000	5.301
CHELPG
AIM
ESP

	x	y	z
x	7.364	0.168	0.000
y	0.168	8.932	0.000
z	0.000	0.000	6.145

<r²>	147.657
(<r²>)^1/2	12.151

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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