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	hartrees
Energy at 0K	-630.646558
Energy at 298.15K	-630.658182
HF Energy	-629.688074
Nuclear repulsion energy	332.362005

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	3025	11.28
2	A	3180	3022	14.38
3	A	3175	3017	22.68
4	A	3169	3011	9.24
5	A	3161	3004	4.51
6	A	3157	3000	1.59
7	A	3106	2951	4.81
8	A	3102	2947	11.86
9	A	3084	2931	16.77
10	A	3081	2927	14.95
11	A	1525	1449	3.70
12	A	1522	1446	8.28
13	A	1517	1442	3.57
14	A	1513	1437	11.22
15	A	1482	1409	8.27
16	A	1472	1399	6.34
17	A	1429	1358	6.11
18	A	1423	1352	6.11
19	A	1339	1272	0.78
20	A	1314	1248	1.72
21	A	1284	1220	1.38
22	A	1268	1205	0.26
23	A	1107	1052	6.69
24	A	1099	1045	113.69
25	A	1085	1031	16.94
26	A	1079	1026	10.10
27	A	1038	986	3.11
28	A	1008	958	3.40
29	A	992	942	6.04
30	A	802	762	8.55
31	A	769	731	10.27
32	A	714	678	21.83
33	A	637	606	10.41
34	A	477	453	6.56
35	A	377	358	1.14
36	A	325	308	3.71
37	A	299	284	1.96
38	A	242	230	0.75
39	A	231	220	7.82
40	A	204	194	4.10
41	A	133	126	2.46
42	A	72	69	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.369	1.499	0.559
H2	2.012	2.355	0.338
H3	0.543	1.848	1.184
H4	1.945	0.762	1.124
C5	-2.243	0.634	-0.083
H6	-2.531	0.256	-1.068
H7	-3.151	0.719	0.519
H8	-1.830	1.638	-0.207
C9	-1.252	-0.303	0.598
H10	-1.721	-1.261	0.843
H11	-0.835	0.104	1.523
C12	0.871	0.862	-0.730
H13	0.143	1.475	-1.270
S14	0.148	-0.788	-0.454
O15	1.110	-1.512	0.453
H16	1.706	0.660	-1.407

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.0929	1.0926	1.0930	3.7691	4.4052	4.5873	3.2927	3.1808	4.1525	2.7804	1.5219	2.2024	2.7839	3.0240	2.1644
H2	1.0929		1.7688	1.7778	4.6085	5.1981	5.4189	3.9460	4.2169	5.2210	3.8173	2.1612	2.6178	3.7391	3.9724	2.4519
H3	1.0926	1.7688		1.7745	3.2925	4.1304	3.9200	2.7593	2.8624	3.8607	2.2481	2.1777	2.5144	3.1289	3.4848	3.0786
H4	1.0930	1.7778	1.7745		4.3604	5.0100	5.1325	4.0981	3.4105	4.1963	2.8847	2.1453	3.0804	2.8502	2.5135	2.5445
C5	3.7691	4.6085	3.2925	4.3604		1.0945	1.0931	1.0923	1.5246	2.1728	2.1998	3.1882	2.7942	2.8068	4.0167	4.1652
H6	4.4052	5.1981	4.1304	5.0100	1.0945		1.7664	1.7729	2.1738	2.5712	3.1003	3.4718	2.9455	2.9401	4.3238	4.2698
H7	4.5873	5.4189	3.9200	5.1325	1.0931	1.7664		1.7655	2.1587	2.4639	2.5979	4.2138	3.8241	3.7558	4.8103	5.2258
H8	3.2927	3.9460	2.7593	4.0981	1.0923	1.7729	1.7655		2.1797	3.0850	2.5167	2.8582	2.2470	3.1402	4.3591	3.8603
C9	3.1808	4.2169	2.8624	3.4105	1.5246	2.1738	2.1587	2.1797		1.0941	1.0931	2.7614	2.9317	1.8169	2.6568	3.7008
H10	4.1525	5.2210	3.8607	4.1963	2.1728	2.5712	2.4639	3.0850	1.0941		1.7633	3.7010	3.9272	2.3238	2.8684	4.5274
H11	2.7804	3.8173	2.2481	2.8847	2.1998	3.1003	2.5979	2.5167	1.0931	1.7633		2.9253	3.2607	2.3814	2.7457	3.9178
C12	1.5219	2.1612	2.1777	2.1453	3.1882	3.4718	4.2138	2.8582	2.7614	3.7010	2.9253		1.0939	1.8227	2.6635	1.0943
H13	2.2024	2.6178	2.5144	3.0804	2.7942	2.9455	3.8241	2.2470	2.9317	3.9272	3.2607	1.0939		2.4057	3.5813	1.7683
S14	2.7839	3.7391	3.1289	2.8502	2.8068	2.9401	3.7558	3.1402	1.8169	2.3238	2.3814	1.8227	2.4057		1.5073	2.3309
O15	3.0240	3.9724	3.4848	2.5135	4.0167	4.3238	4.8103	4.3591	2.6568	2.8684	2.7457	2.6635	3.5813	1.5073		2.9212
H16	2.1644	2.4519	3.0786	2.5445	4.1652	4.2698	5.2258	3.8603	3.7008	4.5274	3.9178	1.0943	1.7683	2.3309	2.9212

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	113.690	C1	C12	S14	112.369
C1	C12	H16	110.578	H2	C1	H3	108.061
H2	C1	H4	108.840	H2	C1	C12	110.410
H3	C1	H4	108.560	H3	C1	C12	111.749
H4	C1	C12	109.156	C5	C9	H10	111.071
C5	C9	H11	113.325	C5	C9	S14	113.989
H6	C5	H7	107.700	H6	C5	H8	108.336
H6	C5	C9	111.127	H7	C5	H8	107.780
H7	C5	C9	110.015	H8	C5	C9	111.734
C9	S14	C12	98.699	C9	S14	O15	105.731
H10	C9	H11	107.446	H10	C9	S14	103.108
H11	C9	S14	107.208	C12	S14	O15	105.837
H13	C12	S14	108.545	H13	C12	H16	107.821
S14	C12	H16	103.230

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

using model chemistry: MP2/6-311G**

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: MP2/6-311G**

States and conformations

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