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	hartrees
Energy at 0K	-627.107070
Energy at 298.15K	-627.118665
HF Energy	-626.485487
Nuclear repulsion energy	328.644988

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3181	3026	16.09
2	A	3176	3021	12.88
3	A	3170	3016	17.74
4	A	3166	3012	18.21
5	A	3161	3007	1.13
6	A	3150	2996	0.11
7	A	3106	2955	10.81
8	A	3100	2949	5.77
9	A	3092	2941	10.80
10	A	3091	2940	13.04
11	A	1617	1538	8.07
12	A	1604	1526	9.73
13	A	1600	1522	5.95
14	A	1598	1521	13.25
15	A	1562	1486	6.31
16	A	1553	1477	8.11
17	A	1497	1424	14.25
18	A	1494	1421	11.80
19	A	1365	1299	0.55
20	A	1351	1285	0.98
21	A	1325	1260	1.05
22	A	1320	1256	0.58
23	A	1139	1083	12.76
24	A	1114	1060	62.58
25	A	1087	1034	7.76
26	A	1083	1030	18.42
27	A	1073	1020	21.90
28	A	983	935	1.15
29	A	979	932	0.25
30	A	841	800	14.01
31	A	810	770	6.06
32	A	680	646	30.55
33	A	598	569	12.72
34	A	509	484	4.02
35	A	367	349	0.34
36	A	318	303	1.65
37	A	288	274	6.63
38	A	234	223	5.79
39	A	219	209	2.53
40	A	202	193	0.78
41	A	137	130	1.16
42	A	81	77	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	-1.806	-1.182	0.527
H2	-2.589	-1.901	0.271
H3	-1.235	-1.574	1.375
H4	-2.257	-0.228	0.821
C5	2.386	-0.644	-0.064
H6	2.799	-0.000	-0.847
H7	3.191	-0.908	0.629
H8	2.021	-1.566	-0.529
C9	1.255	0.088	0.698
H10	1.643	0.989	1.186
H11	0.801	-0.546	1.467
C12	-0.889	-0.914	-0.688
H13	-0.146	-1.699	-0.853
S14	-0.031	0.707	-0.453
O15	-0.990	1.605	0.311
H16	-1.489	-0.799	-1.597

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.0934	1.0941	1.0954	4.2667	4.9482	5.0050	3.9883	3.3181	4.1282	2.8428	1.5454	2.2200	2.7711	2.9122	2.1813
H2	1.0934		1.7767	1.7919	5.1415	5.8212	5.8751	4.6908	4.3488	5.2056	3.8413	2.1871	2.6970	3.7239	3.8536	2.4316
H3	1.0941	1.7767		1.7778	4.0054	4.8666	4.5375	3.7719	3.0692	3.8585	2.2827	2.1928	2.4833	3.1612	3.3610	3.0813
H4	1.0954	1.7919	1.7778		4.7442	5.3284	5.4932	4.6810	3.5283	4.1015	3.1412	2.1488	3.0697	2.7299	2.2861	2.6000
C5	4.2667	5.1415	4.0054	4.7442		1.0950	1.0946	1.0943	1.5473	2.1873	2.2054	3.3441	2.8533	2.7960	4.0736	4.1700
H6	4.9482	5.8212	4.8666	5.3284	1.0950		1.7770	1.7766	2.1858	2.5399	3.1053	3.8022	3.3989	2.9431	4.2744	4.4257
H7	5.0050	5.8751	4.5375	5.4932	1.0946	1.7770		1.7722	2.1778	2.5115	2.5582	4.2868	3.7355	3.7630	4.8882	5.1837
H8	3.9883	4.6908	3.7719	4.6810	1.0943	1.7766	1.7722		2.1966	3.1006	2.5516	2.9864	2.1951	3.0630	4.4526	3.7489
C9	3.3181	4.3488	3.0692	3.5283	1.5473	2.1858	2.1778	2.1966		1.0964	1.0948	2.7421	2.7494	1.8340	2.7372	3.6857
H10	4.1282	5.2056	3.8585	4.1015	2.1873	2.5399	2.5115	3.1006	1.0964		1.7733	3.6801	3.8190	2.3602	2.8418	4.5557
H11	2.8428	3.8413	2.2827	3.1412	2.2054	3.1053	2.5582	2.5516	1.0948	1.7733		2.7625	2.7581	2.4390	3.0281	3.8334
C12	1.5454	2.1871	2.1928	2.1488	3.3441	3.8022	4.2868	2.9864	2.7421	3.6801	2.7625		1.0935	1.8485	2.7115	1.0957
H13	2.2200	2.6970	2.4833	3.0697	2.8533	3.3989	3.7355	2.1951	2.7494	3.8190	2.7581	1.0935		2.4412	3.6032	1.7800
S14	2.7711	3.7239	3.1612	2.7299	2.7960	2.9431	3.7630	3.0630	1.8340	2.3602	2.4390	1.8485	2.4412		1.5201	2.3876
O15	2.9122	3.8536	3.3610	2.2861	4.0736	4.2744	4.8882	4.4526	2.7372	2.8418	3.0281	2.7115	3.6032	1.5201		3.1092
H16	2.1813	2.4316	3.0813	2.6000	4.1700	4.4257	5.1837	3.7489	3.6857	4.5557	3.8334	1.0957	1.7800	2.3876	3.1092

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	113.435	C1	C12	S14	109.146
C1	C12	H16	110.196	H2	C1	H3	108.630
H2	C1	H4	109.902	H2	C1	C12	110.792
H3	C1	H4	108.579	H3	C1	C12	111.207
H4	C1	C12	107.700	C5	C9	H10	110.501
C5	C9	H11	112.031	C5	C9	S14	111.281
H6	C5	H7	108.491	H6	C5	H8	108.483
H6	C5	C9	110.457	H7	C5	H8	108.115
H7	C5	C9	109.855	H8	C5	C9	111.358
C9	S14	C12	96.254	C9	S14	O15	109.033
H10	C9	H11	108.052	H10	C9	S14	104.469
H11	C9	S14	110.195	C12	S14	O15	106.804
H13	C12	S14	109.457	H13	C12	H16	108.795
S14	C12	H16	105.508

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

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

using model chemistry: MP2/3-21G*

States and conformations

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