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	hartrees
Energy at 0K	-630.546978
Energy at 298.15K
HF Energy	-629.628516
Nuclear repulsion energy	330.977100

Atom	x (Å)	y (Å)	z (Å)
C1	1.357	1.533	0.548
H2	1.971	2.396	0.291
H3	0.524	1.885	1.155
H4	1.957	0.844	1.142
C5	-2.246	0.624	-0.097
H6	-2.570	0.191	-1.044
H7	-3.126	0.747	0.534
H8	-1.836	1.614	-0.293
C9	-1.238	-0.278	0.604
H10	-1.691	-1.228	0.893
H11	-0.825	0.176	1.507
C12	0.884	0.847	-0.724
H13	0.167	1.448	-1.288
S14	0.148	-0.792	-0.447
O15	1.099	-1.548	0.456
H16	1.728	0.634	-1.382

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.0897	1.0896	1.0893	3.7715	4.4451	4.5514	3.3035	3.1658	4.1275	2.7433	1.5213	2.1901	2.8039	3.0931	2.1613
H2	1.0897		1.7620	1.7699	4.5907	5.2217	5.3626	3.9307	4.1896	5.1875	3.7721	2.1481	2.5784	3.7464	4.0423	2.4415
H3	1.0896	1.7620		1.7710	3.2906	4.1565	3.8728	2.7823	2.8438	3.8294	2.2053	2.1772	2.5081	3.1427	3.5497	3.0746
H4	1.0893	1.7699	1.7710		4.3865	5.0689	5.1195	4.1277	3.4288	4.2025	2.8843	2.1523	3.0778	2.9110	2.6316	2.5428
C5	3.7715	4.5907	3.2906	4.3865		1.0905	1.0896	1.0896	1.5231	2.1717	2.1884	3.1992	2.8144	2.8028	4.0258	4.1764
H6	4.4451	5.2217	4.1565	5.0689	1.0905		1.7624	1.7682	2.1706	2.5572	3.0905	3.5298	3.0217	2.9514	4.3287	4.3341
H7	4.5514	5.3626	3.8728	5.1195	1.0896	1.7624		1.7598	2.1493	2.4680	2.5623	4.2031	3.8279	3.7480	4.8085	5.2194
H8	3.3035	3.9307	2.7823	4.1277	1.0896	1.7682	1.7598		2.1782	3.0833	2.5159	2.8588	2.2432	3.1228	4.3789	3.8537
C9	3.1658	4.1896	2.8438	3.4288	1.5231	2.1706	2.1493	2.1782		1.0910	1.0915	2.7446	2.9221	1.8141	2.6639	3.6850
H10	4.1275	5.1875	3.8294	4.2025	2.1717	2.5572	2.4680	3.0833	1.0910		1.7603	3.6806	3.9207	2.3163	2.8418	4.5093
H11	2.7433	3.7721	2.2053	2.8843	2.1884	3.0905	2.5623	2.5159	1.0915	1.7603		2.8892	3.2276	2.3880	2.7889	3.8829
C12	1.5213	2.1481	2.1772	2.1523	3.1992	3.5298	4.2031	2.8588	2.7446	3.6806	2.8892		1.0926	1.8178	2.6780	1.0914
H13	2.1901	2.5784	2.5081	3.0778	2.8144	3.0217	3.8279	2.2432	2.9221	3.9207	3.2276	1.0926		2.3933	3.5898	1.7628
S14	2.8039	3.7464	3.1427	2.9110	2.8028	2.9514	3.7480	3.1228	1.8141	2.3163	2.3880	1.8178	2.3933		1.5137	2.3255
O15	3.0931	4.0423	3.5497	2.6316	4.0258	4.3287	4.8085	4.3789	2.6639	2.8418	2.7889	2.6780	3.5898	1.5137		2.9218
H16	2.1613	2.4415	3.0746	2.5428	4.1764	4.3341	5.2194	3.8537	3.6850	4.5093	3.8829	1.0914	1.7628	2.3255	2.9218

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	112.804	C1	C12	S14	113.929
C1	C12	H16	110.546	H2	C1	H3	107.901
H2	C1	H4	108.629	H2	C1	C12	109.601
H3	C1	H4	108.733	H3	C1	C12	111.935
H4	C1	C12	109.962	C5	C9	H10	111.280
C5	C9	H11	112.604	C5	C9	S14	113.966
H6	C5	H7	107.885	H6	C5	H8	108.402
H6	C5	C9	111.222	H7	C5	H8	107.717
H7	C5	C9	109.580	H8	C5	C9	111.890
C9	S14	C12	98.173	C9	S14	O15	105.999
H10	C9	H11	107.518	H10	C9	S14	102.904
H11	C9	S14	107.946	C12	S14	O15	106.643
H13	C12	S14	108.039	H13	C12	H16	107.638
S14	C12	H16	103.292

All results from a given calculation for C₄H₁₀OS (Diethyl sulfoxide)

using model chemistry: MP2/6-31+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 C4H10OS (Diethyl sulfoxide)

using model chemistry: MP2/6-31+G**

States and conformations

All results from a given calculation for C₄H₁₀OS (Diethyl sulfoxide)