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	hartrees
Energy at 0K	-661.777079
Energy at 298.15K	-661.783068
HF Energy	-661.777079
Nuclear repulsion energy	317.525173

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3315	3140	3.20
2	A'	3263	3091	1.85
3	A'	3136	2971	0.04
4	A'	1616	1531	3.35
5	A'	1498	1419	9.43
6	A'	1302	1233	26.76
7	A'	1238	1172	117.82
8	A'	1180	1118	86.97
9	A'	1084	1027	1.46
10	A'	954	904	5.32
11	A'	857	812	0.68
12	A'	740	701	70.33
13	A'	644	610	38.36
14	A'	435	412	17.51
15	A'	415	394	12.82
16	A"	3207	3038	0.29
17	A"	1406	1332	184.83
18	A"	1127	1067	0.68
19	A"	1018	964	4.01
20	A"	947	897	5.86
21	A"	802	759	90.14
22	A"	446	422	0.82
23	A"	264	250	0.24
24	A"	213	201	1.87

Atom	x (Å)	y (Å)	z (Å)
S1	-0.023	0.500	0.000
O2	-0.023	1.232	1.257
O3	-0.023	1.232	-1.257
C4	-1.113	-0.921	0.000
H5	-2.185	-1.015	0.000
C6	-0.108	-1.808	0.000
H7	-0.134	-2.886	0.000
C8	1.147	-0.916	0.000
H9	1.753	-0.969	0.906
H10	1.753	-0.969	-0.906

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.4553	1.4553	1.7905	2.6396	2.3088	3.3871	1.8365	2.4764	2.4764
O2	1.4553		2.5149	2.7214	3.3622	3.2908	4.3071	2.7504	2.8502	3.5610
O3	1.4553	2.5149		2.7214	3.3622	3.2908	4.3071	2.7504	3.5610	2.8502
C4	1.7905	2.7214	2.7214		1.0766	1.3400	2.1948	2.2598	3.0062	3.0062
H5	2.6396	3.3622	3.3622	1.0766		2.2237	2.7766	3.3338	4.0417	4.0417
C6	2.3088	3.2908	3.2908	1.3400	2.2237		1.0783	1.5395	2.2335	2.2335
H7	3.3871	4.3071	4.3071	2.1948	2.7766	1.0783		2.3496	2.8385	2.8385
C8	1.8365	2.7504	2.7504	2.2598	3.3338	1.5395	2.3496		1.0914	1.0914
H9	2.4764	2.8502	3.5610	3.0062	4.0417	2.2335	2.8385	1.0914		1.8120
H10	2.4764	3.5610	2.8502	3.0062	4.0417	2.2335	2.8385	1.0914	1.8120

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	132.451	S1	C4	C6	93.934
S1	C8	C6	85.819	S1	C8	H9	113.032
S1	C8	H10	113.032	O2	S1	O3	119.544
O2	S1	C4	113.548	O2	S1	C8	112.830
O3	S1	C4	113.548	O3	S1	C8	112.830
C4	S1	C8	77.063	C4	C6	H7	130.033
C4	C6	C8	103.183	H5	C4	C6	133.614
C6	C8	H9	115.133	C6	C8	H10	115.133
H7	C6	C8	126.784	H9	C8	H10	112.224

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

using model chemistry: M06-2X/3-21G*

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	1.257
2	O	-0.452
3	O	-0.452
4	C	-0.502
5	H	0.253
6	C	-0.172
7	H	0.252
8	C	-0.719
9	H	0.268
10	H	0.268

	x	y	z	Total
	0.264	-4.760	0.000	4.768
CHELPG
AIM
ESP

	x	y	z
x	6.622	-0.509	0.000
y	-0.509	7.551	0.000
z	0.000	0.000	4.970

<r²>	148.598
(<r²>)^1/2	12.190

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

using model chemistry: M06-2X/3-21G*

States and conformations

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