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	hartrees
Energy at 0K	-630.668548
Energy at 298.15K	-630.680113
HF Energy	-629.708566
Nuclear repulsion energy	330.949893

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3194	3028	11.51
2	A	3190	3023	15.83
3	A	3181	3015	23.38
4	A	3179	3013	3.53
5	A	3172	3006	6.35
6	A	3168	3003	1.91
7	A	3119	2957	4.52
8	A	3110	2948	12.49
9	A	3093	2932	17.15
10	A	3089	2928	15.33
11	A	1524	1445	0.78
12	A	1523	1443	8.47
13	A	1518	1439	2.62
14	A	1513	1434	11.42
15	A	1485	1407	8.35
16	A	1470	1393	6.35
17	A	1437	1362	5.09
18	A	1431	1356	5.70
19	A	1338	1268	0.03
20	A	1312	1243	2.79
21	A	1285	1218	1.39
22	A	1271	1205	0.29
23	A	1106	1049	7.97
24	A	1091	1034	27.75
25	A	1079	1023	25.13
26	A	1068	1012	88.17
27	A	1036	982	8.15
28	A	1006	953	4.51
29	A	988	937	9.32
30	A	800	758	7.04
31	A	762	722	8.12
32	A	700	663	16.53
33	A	622	590	7.96
34	A	467	442	6.11
35	A	372	353	1.29
36	A	319	302	4.20
37	A	299	284	2.02
38	A	239	227	0.54
39	A	216	205	6.81
40	A	200	190	4.84
41	A	124	118	2.93
42	A	88	84	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	-1.564	-1.468	0.554
H2	-2.243	-2.272	0.264
H3	-0.685	-1.913	1.023
H4	-2.066	-0.825	1.275
C5	2.189	-0.816	-0.202
H6	2.551	-0.242	-1.056
H7	3.040	-1.163	0.380
H8	1.627	-1.673	-0.565
C9	1.301	0.085	0.654
H10	1.873	0.943	1.001
H11	0.908	-0.454	1.520
C12	-1.148	-0.675	-0.696
H13	-0.650	-1.351	-1.387
S14	-0.035	0.724	-0.384
O15	-0.804	1.859	0.377
H16	-2.029	-0.259	-1.182

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.0914	1.0911	1.0894	3.8829	4.5850	4.6170	3.3874	3.2604	4.2214	2.8404	1.5374	2.1485	2.8321	3.4173	2.1662
H2	1.0914		1.7698	1.7739	4.6879	5.3704	5.3992	4.0028	4.2741	5.2738	3.8477	2.1613	2.4726	3.7774	4.3755	2.4879
H3	1.0911	1.7698		1.7767	3.3110	4.1931	3.8536	2.8152	2.8414	3.8336	2.2159	2.1685	2.4752	3.0586	3.8288	3.0669
H4	1.0894	1.7739	1.7767		4.5040	5.2047	5.1951	4.2128	3.5430	4.3259	3.0070	2.1791	3.0608	3.0456	3.0984	2.5215
C5	3.8829	4.6879	3.3110	4.5040		1.0899	1.0884	1.0877	1.5273	2.1540	2.1764	3.3757	3.1218	2.7104	4.0555	4.3652
H6	4.5850	5.3704	4.1931	5.2047	1.0899		1.7741	1.7725	2.1429	2.4684	3.0622	3.7414	3.4033	2.8409	4.2102	4.5814
H7	4.6170	5.3992	3.8536	5.1951	1.0884	1.7741		1.7752	2.1579	2.4864	2.5194	4.3513	4.0953	3.6875	4.8899	5.3804
H8	3.3874	4.0028	2.8152	4.2128	1.0877	1.7725	1.7752		2.1649	3.0591	2.5202	2.9520	2.4418	2.9224	4.3906	3.9679
C9	3.2604	4.2741	2.8414	3.5430	1.5273	2.1429	2.1579	2.1649		1.0872	1.0934	2.8978	3.1676	1.8084	2.7669	3.8181
H10	4.2214	5.2738	3.8336	4.3259	2.1540	2.4684	2.4864	3.0591	1.0872		1.7756	3.8233	4.1621	2.3674	2.8973	4.6292
H11	2.8404	3.8477	2.2159	3.0070	2.1764	3.0622	2.5194	2.5202	1.0934	1.7756		3.0302	3.4173	2.4292	3.0967	3.9951
C12	1.5374	2.1613	2.1685	2.1791	3.3757	3.7414	4.3513	2.9520	2.8978	3.8233	3.0302		1.0876	1.8142	2.7727	1.0887
H13	2.1485	2.4726	2.4752	3.0608	3.1218	3.4033	4.0953	2.4418	3.1676	4.1621	3.4173	1.0876		2.3846	3.6656	1.7706
S14	2.8321	3.7774	3.0586	3.0456	2.7104	2.8409	3.6875	2.9224	1.8084	2.3674	2.4292	1.8142	2.3846		1.5685	2.3617
O15	3.4173	4.3755	3.8288	3.0984	4.0555	4.2102	4.8899	4.3906	2.7669	2.8973	3.0967	2.7727	3.6656	1.5685		2.9009
H16	2.1662	2.4879	3.0669	2.5215	4.3652	4.5814	5.3804	3.9679	3.8181	4.6292	3.9951	1.0887	1.7706	2.3617	2.9009

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	108.649	C1	C12	S14	115.096
C1	C12	H16	109.972	H2	C1	H3	108.376
H2	C1	H4	108.872	H2	C1	C12	109.431
H3	C1	H4	109.142	H3	C1	C12	110.012
H4	C1	C12	110.958	C5	C9	H10	109.797
C5	C9	H11	111.209	C5	C9	S14	108.395
H6	C5	H7	109.063	H6	C5	H8	108.973
H6	C5	C9	108.773	H7	C5	H8	109.329
H7	C5	C9	110.040	H8	C5	C9	110.634
C9	S14	C12	106.246	C9	S14	O15	109.838
H10	C9	H11	109.029	H10	C9	S14	107.034
H11	C9	S14	111.282	C12	S14	O15	109.892
H13	C12	S14	107.886	H13	C12	H16	108.890
S14	C12	H16	106.182

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

using model chemistry: MP2/TZVP

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/TZVP

States and conformations

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