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	hartrees
Energy at 0K	-660.058623
Energy at 298.15K	-660.063976
HF Energy	-659.453589
Nuclear repulsion energy	298.280411

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3314	3163	0.68
2	A	3260	3111	0.35
3	A	3139	2996	0.58
4	A	1558	1487	2.07
5	A	1510	1441	3.25
6	A	1284	1225	18.23
7	A	1169	1116	23.99
8	A	1062	1014	1.52
9	A	1050	1002	109.98
10	A	943	900	2.45
11	A	764	729	5.90
12	A	564	538	93.11
13	A	534	510	54.22
14	A	364	348	2.04
15	A	297	284	3.10
16	A	3225	3078	0.02
17	A	1209	1154	147.18
18	A	1116	1066	0.08
19	A	974	930	11.08
20	A	843	805	40.42
21	A	750	716	46.21
22	A	391	373	0.31
23	A	199	189	0.78
24	A	194	185	2.04

Atom	x (Å)	y (Å)	z (Å)
S1	0.216	0.494	0.000
O2	0.583	1.232	1.340
O3	0.583	1.232	-1.340
C4	-1.493	-0.433	0.000
H5	-2.515	-0.086	0.000
C6	-0.932	-1.657	0.000
H7	-1.437	-2.614	0.000
C8	0.583	-1.475	0.000
H9	1.109	-1.759	0.913
H10	1.109	-1.759	-0.913

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.5727	1.5727	1.9445	2.7919	2.4385	3.5207	2.0029	2.5898	2.5898
O2	1.5727		2.6791	2.9792	3.6229	3.5267	4.5464	3.0205	3.0670	3.7814
O3	1.5727	2.6791		2.9792	3.6229	3.5267	4.5464	3.0205	3.7814	3.0670
C4	1.9445	2.9792	2.9792		1.0785	1.3473	2.1826	2.3233	3.0604	3.0604
H5	2.7919	3.6229	3.6229	1.0785		2.2301	2.7483	3.3947	4.0944	4.0944
C6	2.4385	3.5267	3.5267	1.3473	2.2301		1.0822	1.5258	2.2383	2.2383
H7	3.5207	4.5464	4.5464	2.1826	2.7483	1.0822		2.3191	2.8368	2.8368
C8	2.0029	3.0205	3.0205	2.3233	3.3947	1.5258	2.3191		1.0914	1.0914
H9	2.5898	3.0670	3.7814	3.0604	4.0944	2.2383	2.8368	1.0914		1.8262
H10	2.5898	3.7814	3.0670	3.0604	4.0944	2.2383	2.8368	1.0914	1.8262

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	132.810	S1	C4	C6	93.830
S1	C8	C6	86.311	S1	C8	H9	110.128
S1	C8	H10	110.128	O2	S1	O3	116.798
O2	S1	C4	115.370	O2	S1	C8	114.757
O3	S1	C4	115.370	O3	S1	C8	114.757
C4	S1	C8	72.093	C4	C6	H7	127.555
C4	C6	C8	107.765	H5	C4	C6	133.360
C6	C8	H9	116.584	C6	C8	H10	116.584
H7	C6	C8	124.680	H9	C8	H10	113.565

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

using model chemistry: MP2/3-21G

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	ESP
1	S	1.455	1.022
2	O	-0.559	-0.505
3	O	-0.559	-0.505
4	C	-0.527	-0.313
5	H	0.246	0.218
6	C	-0.123	-0.112
7	H	0.247	0.181
8	C	-0.693	-0.277
9	H	0.257	0.144
10	H	0.257	0.144

	x	y	z	Total
	-2.154	-4.807	0.000	5.267
CHELPG
AIM
ESP	-2.140	-4.849	0.000	5.300

	x	y	z
x	7.146	0.632	0.000
y	0.632	9.304	0.000
z	0.000	0.000	5.858

<r²>	167.287
(<r²>)^1/2	12.934

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

using model chemistry: MP2/3-21G

States and conformations

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