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	hartrees
Energy at 0K	-664.767990
Energy at 298.15K	-664.773584
HF Energy	-664.767990
Nuclear repulsion energy	313.371091

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	3147	0.59
2	A'	3155	3103	1.43
3	A'	3023	2974	3.56
4	A'	1581	1555	0.50
5	A'	1428	1404	2.85
6	A'	1239	1218	23.00
7	A'	1155	1136	64.42
8	A'	1098	1080	102.33
9	A'	1009	992	3.22
10	A'	957	941	3.94
11	A'	802	789	1.59
12	A'	689	678	45.45
13	A'	587	577	26.72
14	A'	397	391	14.85
15	A'	367	361	6.61
16	A"	3091	3040	0.78
17	A"	1290	1269	178.46
18	A"	1047	1030	0.92
19	A"	907	892	2.16
20	A"	859	845	0.83
21	A"	693	682	64.35
22	A"	411	405	2.08
23	A"	239	235	0.36
24	A"	204	201	0.69

Atom	x (Å)	y (Å)	z (Å)
S1	0.217	0.455	0.000
O2	0.567	1.096	1.267
O3	0.567	1.096	-1.267
C4	-1.420	-0.276	0.000
H5	-2.414	0.176	0.000
C6	-0.948	-1.540	0.000
H7	-1.493	-2.487	0.000
C8	0.567	-1.364	0.000
H9	1.088	-1.707	0.907
H10	1.088	-1.707	-0.907

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.4626	1.4626	1.7933	2.6460	2.3094	3.4026	1.8519	2.5011	2.5011
O2	1.4626		2.5345	2.7271	3.3670	3.2930	4.3225	2.7670	2.8736	3.5858
O3	1.4626	2.5345		2.7271	3.3670	3.2930	4.3225	2.7670	3.5858	2.8736
C4	1.7933	2.7271	2.7271		1.0917	1.3488	2.2120	2.2652	3.0273	3.0273
H5	2.6460	3.3670	3.3670	1.0917		2.2569	2.8180	3.3549	4.0788	4.0788
C6	2.3094	3.2930	3.2930	1.3488	2.2569		1.0931	1.5243	2.2353	2.2353
H7	3.4026	4.3225	4.3225	2.2120	2.8180	1.0931		2.3456	2.8449	2.8449
C8	1.8519	2.7670	2.7670	2.2652	3.3549	1.5243	2.3456		1.1016	1.1016
H9	2.5011	2.8736	3.5858	3.0273	4.0788	2.2353	2.8449	1.1016		1.8150
H10	2.5011	3.5858	2.8736	3.0273	4.0788	2.2353	2.8449	1.1016	1.8150

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	131.473	S1	C4	C6	93.533
S1	C8	C6	85.741	S1	C8	H9	113.280
S1	C8	H10	113.280	O2	S1	O3	120.100
O2	S1	C4	113.384	O2	S1	C8	112.668
O3	S1	C4	113.384	O3	S1	C8	112.668
C4	S1	C8	76.820	C4	C6	H7	129.570
C4	C6	C8	103.906	H5	C4	C6	134.994
C6	C8	H9	115.763	C6	C8	H10	115.763
H7	C6	C8	126.523	H9	C8	H10	110.931

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

using model chemistry: PBEPBEultrafine/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	1.008
2	O	-0.449
3	O	-0.449
4	C	-0.307
5	H	0.196
6	C	-0.094
7	H	0.190
8	C	-0.539
9	H	0.222
10	H	0.222

	x	y	z	Total
	-2.006	-4.241	0.000	4.691
CHELPG
AIM
ESP

	x	y	z
x	7.522	0.312	0.003
y	0.312	9.014	0.003
z	0.003	0.003	6.073

<r²>	151.403
(<r²>)^1/2	12.305

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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