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	hartrees
Energy at 0K	-630.541258
Energy at 298.15K	-630.552707
HF Energy	-629.629855
Nuclear repulsion energy	329.579202

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3195	3043	9.57
2	A	3192	3040	14.28
3	A	3191	3039	15.35
4	A	3182	3031	9.91
5	A	3169	3019	1.64
6	A	3164	3014	3.47
7	A	3107	2959	5.08
8	A	3100	2953	12.58
9	A	3087	2941	17.41
10	A	3086	2939	17.31
11	A	1508	1436	3.52
12	A	1500	1429	7.73
13	A	1497	1426	2.43
14	A	1494	1423	11.14
15	A	1465	1396	6.79
16	A	1453	1384	4.50
17	A	1405	1338	4.19
18	A	1393	1327	6.44
19	A	1302	1240	0.24
20	A	1276	1216	3.08
21	A	1255	1196	1.57
22	A	1246	1187	0.36
23	A	1093	1041	5.03
24	A	1085	1034	22.28
25	A	1077	1026	95.33
26	A	1064	1014	3.32
27	A	1016	968	1.21
28	A	996	948	3.89
29	A	976	929	6.92
30	A	790	752	8.61
31	A	757	721	8.04
32	A	691	658	21.87
33	A	613	584	9.67
34	A	465	442	4.41
35	A	365	348	0.88
36	A	304	289	3.41
37	A	292	278	0.92
38	A	235	223	1.07
39	A	231	220	8.04
40	A	194	185	4.28
41	A	131	125	2.34
42	A	60	57	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.418	1.472	0.566
H2	2.144	2.274	0.358
H3	0.609	1.896	1.181
H4	1.919	0.674	1.139
C5	-2.275	0.639	-0.077
H6	-2.587	0.227	-1.052
H7	-3.177	0.740	0.548
H8	-1.870	1.650	-0.243
C9	-1.260	-0.273	0.607
H10	-1.710	-1.240	0.893
H11	-0.820	0.164	1.519
C12	0.891	0.875	-0.734
H13	0.166	1.513	-1.267
S14	0.135	-0.784	-0.466
O15	1.100	-1.535	0.455
H16	1.721	0.652	-1.428

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.1016	1.1019	1.1029	3.8401	4.4949	4.6535	3.3908	3.1969	4.1526	2.7621	1.5243	2.2203	2.7930	3.0259	2.1764
H2	1.1016		1.7823	1.7949	4.7317	5.3438	5.5411	4.1061	4.2589	5.2426	3.8192	2.1727	2.6709	3.7509	3.9513	2.4493
H3	1.1019	1.7823		1.7928	3.3877	4.2402	4.0087	2.8690	2.9200	3.9106	2.2707	2.1885	2.5171	3.1815	3.5416	3.0965
H4	1.1029	1.7949	1.7928		4.3671	5.0301	5.1313	4.1498	3.3600	4.1102	2.8123	2.1459	3.0933	2.8082	2.4537	2.5745
C5	3.8401	4.7317	3.3877	4.3671		1.1034	1.1022	1.1019	1.5260	2.1883	2.2112	3.2422	2.8529	2.8260	4.0493	4.2179
H6	4.4949	5.3438	4.2402	5.0301	1.1034		1.7810	1.7868	2.1818	2.5882	3.1199	3.5518	3.0457	2.9618	4.3543	4.3445
H7	4.6535	5.5411	4.0087	5.1313	1.1022	1.7810		1.7787	2.1691	2.4886	2.6139	4.2678	3.8819	3.7850	4.8454	5.2823
H8	3.3908	4.1061	2.8690	4.1498	1.1019	1.7868	1.7787		2.1891	3.1091	2.5332	2.9094	2.2826	3.1614	4.4101	3.9100
C9	3.1969	4.2589	2.9200	3.3600	1.5260	2.1818	2.1691	2.1891		1.1038	1.1028	2.7828	2.9558	1.8334	2.6806	3.7261
H10	4.1526	5.2426	3.9106	4.1102	2.1883	2.5882	2.4886	3.1091	1.1038		1.7762	3.7256	3.9699	2.3360	2.8584	4.5532
H11	2.7621	3.8192	2.2707	2.8123	2.2112	3.1199	2.6139	2.5332	1.1028	1.7762		2.9171	3.2490	2.3986	2.7757	3.9215
C12	1.5243	2.1727	2.1885	2.1459	3.2422	3.5518	4.2678	2.9094	2.7828	3.7256	2.9171		1.1037	1.8426	2.6950	1.1040
H13	2.2203	2.6709	2.5171	3.0933	2.8529	3.0457	3.8819	2.2826	2.9558	3.9699	3.2490	1.1037		2.4331	3.6233	1.7843
S14	2.7930	3.7509	3.1815	2.8082	2.8260	2.9618	3.7850	3.1614	1.8334	2.3360	2.3986	1.8426	2.4331		1.5304	2.3458
O15	3.0259	3.9513	3.5416	2.4537	4.0493	4.3543	4.8454	4.4101	2.6806	2.8584	2.7757	2.6950	3.6233	1.5304		2.9523
H16	2.1764	2.4493	3.0965	2.5745	4.2179	4.3445	5.2823	3.9100	3.7261	4.5532	3.9215	1.1040	1.7843	2.3458	2.9523

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	114.369	C1	C12	S14	111.763
C1	C12	H16	110.787	H2	C1	H3	107.969
H2	C1	H4	109.013	H2	C1	C12	110.641
H3	C1	H4	108.810	H3	C1	C12	111.886
H4	C1	C12	108.471	C5	C9	H10	111.622
C5	C9	H11	113.543	C5	C9	S14	114.227
H6	C5	H7	107.698	H6	C5	H8	108.234
H6	C5	C9	111.130	H7	C5	H8	107.612
H7	C5	C9	110.198	H8	C5	C9	111.808
C9	S14	C12	98.407	C9	S14	O15	105.316
H10	C9	H11	107.212	H10	C9	S14	102.521
H11	C9	S14	106.903	C12	S14	O15	105.702
H13	C12	S14	108.743	H13	C12	H16	107.842
S14	C12	H16	102.620

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

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ

States and conformations

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