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	hartrees
Energy at 0K	-630.014314
Energy at 298.15K	-630.025422
HF Energy	-629.461066
Nuclear repulsion energy	317.952319

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3059	9.75
2	A	3160	3051	15.71
3	A	3131	3022	2.22
4	A	3130	3021	53.38
5	A	3128	3019	1.98
6	A	3124	3015	20.06
7	A	3085	2978	5.46
8	A	3080	2973	18.87
9	A	3025	2920	22.34
10	A	3024	2919	27.50
11	A	1547	1493	6.35
12	A	1541	1488	8.60
13	A	1536	1483	6.41
14	A	1532	1479	14.84
15	A	1498	1446	11.84
16	A	1485	1434	4.77
17	A	1463	1412	10.81
18	A	1458	1407	16.16
19	A	1355	1308	2.37
20	A	1334	1288	11.09
21	A	1295	1250	2.39
22	A	1279	1234	1.06
23	A	1116	1077	9.73
24	A	1085	1047	4.33
25	A	1076	1039	3.81
26	A	1067	1030	5.44
27	A	1006	971	3.63
28	A	996	961	3.53
29	A	813	785	29.00
30	A	797	769	40.44
31	A	776	749	12.57
32	A	619	597	6.82
33	A	537	518	5.08
34	A	425	411	4.72
35	A	339	327	0.71
36	A	276	267	4.42
37	A	271	261	4.14
38	A	224	216	0.41
39	A	206	199	12.35
40	A	188	181	7.91
41	A	113	109	4.73
42	A	68	65	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	1.414	1.507	0.608
H2	2.119	2.341	0.446
H3	0.564	1.887	1.202
H4	1.923	0.713	1.182
C5	-2.328	0.666	-0.048
H6	-2.680	0.306	-1.031
H7	-3.212	0.779	0.605
H8	-1.876	1.665	-0.180
C9	-1.333	-0.331	0.600
H10	-1.798	-1.309	0.805
H11	-0.868	0.041	1.526
C12	0.956	0.933	-0.754
H13	0.243	1.570	-1.302
S14	0.134	-0.800	-0.537
O15	1.170	-1.569	0.539
H16	1.818	0.701	-1.402

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.1043	1.1038	1.1046	3.8903	4.5700	4.6820	3.3867	3.3048	4.2762	2.8633	1.5478	2.2408	2.8758	3.0861	2.2034
H2	1.1043		1.7877	1.7975	4.7774	5.4178	5.5572	4.1005	4.3681	5.3664	3.9220	2.1851	2.6770	3.8430	4.0240	2.4884
H3	1.1038	1.7877		1.7968	3.3785	4.2436	3.9798	2.8133	2.9803	3.9945	2.3591	2.2115	2.5435	3.2295	3.5708	3.1241
H4	1.1046	1.7975	1.7968		4.4257	5.1236	5.1677	4.1473	3.4687	4.2521	2.8921	2.1755	3.1186	2.9058	2.4870	2.5861
C5	3.8903	4.7774	3.3785	4.4257		1.1051	1.1044	1.1037	1.5506	2.2162	2.2354	3.3698	2.9998	2.9072	4.1922	4.3621
H6	4.5700	5.4178	4.2436	5.1236	1.1051		1.7845	1.7933	2.2091	2.5997	3.1448	3.7000	3.1960	3.0634	4.5606	4.5307
H7	4.6820	5.5572	3.9798	5.1677	1.1044	1.7845		1.7843	2.1823	2.5299	2.6235	4.3866	4.0244	3.8721	4.9715	5.4163
H8	3.3867	4.1005	2.8133	4.1473	1.1037	1.7933	1.7843		2.2108	3.1341	2.5619	2.9814	2.3996	3.2006	4.5003	4.0090
C9	3.3048	4.3681	2.9803	3.4687	1.5506	2.2091	2.1823	2.2108		1.1025	1.1009	2.9449	3.1168	1.9147	2.7928	3.8737
H10	4.2762	5.3664	3.9945	4.2521	2.2162	2.5997	2.5299	3.1341	1.1025		1.7911	3.8790	4.1105	2.4077	2.9913	4.6898
H11	2.8633	3.9220	2.3591	2.8921	2.2354	3.1448	2.6235	2.5619	1.1009	1.7911		3.0538	3.4013	2.4436	2.7789	4.0287
C12	1.5478	2.1851	2.2115	2.1755	3.3698	3.7000	4.3866	2.9814	2.9449	3.8790	3.0538		1.1017	1.9299	2.8243	1.1030
H13	2.2408	2.6770	2.5435	3.1186	2.9998	3.1960	4.0244	2.3996	3.1168	4.1105	3.4013	1.1017		2.4923	3.7547	1.8018
S14	2.8758	3.8430	3.2295	2.9058	2.9072	3.0634	3.8721	3.2006	1.9147	2.4077	2.4436	1.9299	2.4923		1.6801	2.4160
O15	3.0861	4.0240	3.5708	2.4870	4.1922	4.5606	4.9715	4.5003	2.7928	2.9913	2.7789	2.8243	3.7547	1.6801		3.0563
H16	2.2034	2.4884	3.1241	2.5861	4.3621	4.5307	5.4163	4.0090	3.8737	4.6898	4.0287	1.1030	1.8018	2.4160	3.0563

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	114.453	C1	C12	S14	111.092
C1	C12	H16	111.345	H2	C1	H3	108.118
H2	C1	H4	108.926	H2	C1	C12	109.824
H3	C1	H4	108.909	H3	C1	C12	111.944
H4	C1	C12	109.068	C5	C9	H10	112.199
C5	C9	H11	113.852	C5	C9	S14	113.642
H6	C5	H7	107.734	H6	C5	H8	108.559
H6	C5	C9	111.477	H7	C5	H8	107.816
H7	C5	C9	109.413	H8	C5	C9	111.694
C9	S14	C12	99.986	C9	S14	O15	101.759
H10	C9	H11	108.754	H10	C9	S14	102.518
H11	C9	S14	105.029	C12	S14	O15	102.731
H13	C12	S14	107.418	H13	C12	H16	109.619
S14	C12	H16	102.145

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

using model chemistry: MP2/SDD

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/SDD

States and conformations

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