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	hartrees
Energy at 0K	-665.138628
Energy at 298.15K	-665.144557
HF Energy	-665.138628
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3315	3145	1.04
2	A'	3270	3101	1.20
3	A'	3126	2965	2.76
4	A'	1667	1582	2.19
5	A'	1494	1417	4.13
6	A'	1306	1239	42.52
7	A'	1233	1169	100.62
8	A'	1181	1120	105.34
9	A'	1068	1013	2.02
10	A'	984	933	5.08
11	A'	859	814	2.98
12	A'	758	719	51.63
13	A'	641	608	31.62
14	A'	431	409	21.39
15	A'	417	396	14.70
16	A"	3198	3034	0.31
17	A"	1387	1315	228.84
18	A"	1101	1044	1.10
19	A"	955	905	1.88
20	A"	930	882	0.43
21	A"	728	691	72.61
22	A"	441	418	1.77
23	A"	264	250	0.47
24	A"	215	204	1.11

Atom	x (Å)	y (Å)	z (Å)
S1	0.214	0.451	0.000
O2	0.564	1.092	1.262
O3	0.564	1.092	-1.262
C4	-1.415	-0.283	0.000
H5	-2.400	0.162	0.000
C6	-0.939	-1.529	0.000
H7	-1.483	-2.467	0.000
C8	0.564	-1.358	0.000
H9	1.084	-1.687	0.903
H10	1.084	-1.687	-0.903

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.4580	1.4580	1.7872	2.6307	2.2915	3.3757	1.8429	2.4784	2.4784
O2	1.4580		2.5240	2.7204	3.3533	3.2744	4.2952	2.7563	2.8499	3.5610
O3	1.4580	2.5240		2.7204	3.3533	3.2744	4.2952	2.7563	3.5610	2.8499
C4	1.7872	2.7204	2.7204		1.0815	1.3333	2.1846	2.2520	3.0048	3.0048
H5	2.6307	3.3533	3.3533	1.0815		2.2349	2.7846	3.3316	4.0465	4.0465
C6	2.2915	3.2744	3.2744	1.3333	2.2349		1.0842	1.5128	2.2210	2.2210
H7	3.3757	4.2952	4.2952	2.1846	2.7846	1.0842		2.3277	2.8304	2.8304
C8	1.8429	2.7563	2.7563	2.2520	3.3316	1.5128	2.3277		1.0926	1.0926
H9	2.4784	2.8499	3.5610	3.0048	4.0465	2.2210	2.8304	1.0926		1.8062
H10	2.4784	3.5610	2.8499	3.0048	4.0465	2.2210	2.8304	1.0926	1.8062

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	131.403	S1	C4	C6	93.361
S1	C8	C6	85.539	S1	C8	H9	112.673
S1	C8	H10	112.673	O2	S1	O3	119.897
O2	S1	C4	113.532	O2	S1	C8	112.718
O3	S1	C4	113.532	O3	S1	C8	112.718
C4	S1	C8	76.668	C4	C6	H7	129.000
C4	C6	C8	104.432	H5	C4	C6	135.236
C6	C8	H9	116.027	C6	C8	H10	116.027
H7	C6	C8	126.568	H9	C8	H10	111.501

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

using model chemistry: wB97X-D/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
1	S	1.136
2	O	-0.510
3	O	-0.510
4	C	-0.339
5	H	0.227
6	C	-0.131
7	H	0.218
8	C	-0.566
9	H	0.238
10	H	0.238

	x	y	z	Total
	-2.213	-4.598	0.000	5.103
CHELPG
AIM
ESP

	x	y	z
x	7.034	0.150	0.000
y	0.150	8.441	0.000
z	0.000	0.000	5.694

<r²>	147.636
(<r²>)^1/2	12.151

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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