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	hartrees
Energy at 0K	-666.414022
Energy at 298.15K
HF Energy	-665.439155
Nuclear repulsion energy	352.372916

Atom	x (Å)	y (Å)	z (Å)
C1	2.264	0.161	0.043
H2	2.256	-0.032	1.112
H3	3.198	-0.211	-0.373
H4	2.232	1.237	-0.118
C5	1.094	-0.545	-0.629
H6	1.157	-1.625	-0.506
H7	1.032	-0.336	-1.696
C8	-0.746	1.569	-0.316
H9	-0.730	1.705	-1.394
H10	-1.727	1.823	0.074
H11	0.013	2.175	0.169
S12	-0.502	-0.152	0.077
O13	-0.389	-0.261	1.523
O14	-1.495	-0.916	-0.659

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0867	1.0879	1.0885	1.5229	2.1723	2.1885	3.3425	3.6629	4.3239	3.0240	2.7840	3.0673	3.9733
H2	1.0867		1.7684	1.7671	2.1556	2.5237	3.0787	3.6895	4.2677	4.5147	3.2850	2.9481	2.6864	4.2417
H3	1.0879	1.7684		1.7593	2.1459	2.4875	2.5417	4.3273	4.4884	5.3475	4.0169	3.7280	4.0579	4.7550
H4	1.0885	1.7671	1.7593		2.1749	3.0821	2.5305	3.0023	3.2589	4.0065	2.4263	3.0724	3.4356	4.3380
C5	1.5229	2.1556	2.1459	2.1749		1.0893	1.0888	2.8200	2.9960	3.7500	3.0344	1.7892	2.6291	2.6162
H6	2.1723	2.5237	2.4875	3.0821	1.0893		1.7592	3.7229	3.9295	4.5328	4.0263	2.2939	2.8928	2.7495
H7	2.1885	3.0787	2.5417	2.5305	1.0888	1.7592		2.9479	2.7130	3.9247	3.2898	2.3516	3.5192	2.7925
C8	3.3425	3.6895	4.3273	3.0023	2.8200	3.7229	2.9479		1.0859	1.0863	1.0855	1.7825	2.6189	2.6184
H9	3.6629	4.2677	4.4884	3.2589	2.9960	3.9295	2.7130	1.0859		1.7779	1.7933	2.3802	3.5337	2.8276
H10	4.3239	4.5147	5.3475	4.0065	3.7500	4.5328	3.9247	1.0863	1.7779		1.7775	2.3245	2.8695	2.8452
H11	3.0240	3.2850	4.0169	2.4263	3.0344	4.0263	3.2898	1.0855	1.7933	1.7775		2.3854	2.8158	3.5379
S12	2.7840	2.9481	3.7280	3.0724	1.7892	2.2939	2.3516	1.7825	2.3802	2.3245	2.3854		1.4539	1.4535
O13	3.0673	2.6864	4.0579	3.4356	2.6291	2.8928	3.5192	2.6189	3.5337	2.8695	2.8158	1.4539		2.5324
O14	3.9733	4.2417	4.7550	4.3380	2.6162	2.7495	2.7925	2.6184	2.8276	2.8452	3.5379	1.4535	2.5324

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.454	C1	C5	H7	112.797
C1	C5	S12	114.163	H2	C1	H3	108.823
H2	C1	H4	108.662	H2	C1	C5	110.273
H3	C1	H4	107.867	H3	C1	C5	109.431
H4	C1	C5	111.709	C5	S12	C8	104.286
C5	S12	O13	107.878	C5	S12	O14	107.112
H6	C5	H7	107.742	H6	C5	S12	102.964
H7	C5	S12	107.064	C8	S12	O13	107.605
C8	S12	O14	107.590	H9	C8	H10	109.860
H9	C8	H11	111.353	H9	C8	S12	109.761
H10	C8	H11	109.860	H10	C8	S12	105.672
H11	C8	S12	110.179	O13	S12	O14	121.153

All results from a given calculation for C₃H₈O₂S ((Methylsulfonyl)ethane)

using model chemistry: MP3/6-31+G**

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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All results from a given calculation for C3H8O2S ((Methylsulfonyl)ethane)

using model chemistry: MP3/6-31+G**

States and conformations

All results from a given calculation for C₃H₈O₂S ((Methylsulfonyl)ethane)