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	hartrees
Energy at 0K	-631.346708
Energy at 298.15K	-631.357644
Nuclear repulsion energy	324.707811

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3068	3050	14.32
2	A	3065	3048	24.31
3	A	3055	3037	3.11
4	A	3052	3035	13.28
5	A	3047	3030	3.96
6	A	3044	3026	1.04
7	A	2999	2981	7.30
8	A	2991	2974	14.90
9	A	2973	2956	21.65
10	A	2967	2950	22.98
11	A	1428	1420	4.56
12	A	1422	1413	7.10
13	A	1419	1411	7.79
14	A	1415	1406	8.67
15	A	1390	1382	3.17
16	A	1385	1377	3.62
17	A	1338	1330	5.09
18	A	1323	1316	8.31
19	A	1222	1214	0.60
20	A	1199	1192	5.28
21	A	1189	1182	0.79
22	A	1178	1171	3.17
23	A	1043	1037	5.75
24	A	1040	1034	5.31
25	A	1027	1021	89.41
26	A	1009	1003	3.36
27	A	959	953	3.80
28	A	947	941	1.10
29	A	927	922	8.25
30	A	757	753	9.72
31	A	729	725	6.99
32	A	611	607	22.20
33	A	529	526	8.76
34	A	453	450	2.61
35	A	337	335	0.72
36	A	283	281	2.65
37	A	250	248	2.39
38	A	205	204	6.87
39	A	193	191	1.62
40	A	181	180	2.30
41	A	118	117	1.28
42	A	47	47	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	-1.762	-1.238	0.554
H2	-2.591	-1.936	0.325
H3	-1.123	-1.711	1.327
H4	-2.184	-0.301	0.977
C5	2.377	-0.705	-0.055
H6	2.793	-0.154	-0.924
H7	3.218	-0.925	0.634
H8	1.992	-1.678	-0.422
C9	1.303	0.107	0.657
H10	1.700	1.057	1.071
H11	0.806	-0.438	1.485
C12	-0.981	-0.889	-0.703
H13	-0.251	-1.658	-1.031
S14	-0.044	0.735	-0.484
O15	-0.953	1.626	0.391
H16	-1.654	-0.669	-1.557

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.1079	1.1084	1.1111	4.2172	4.9093	4.9898	3.9035	3.3487	4.1849	2.8458	1.5204	2.2297	2.8136	2.9803	2.1886
H2	1.1079		1.7913	1.8059	5.1326	5.8071	5.9043	4.6510	4.4104	5.2842	3.8896	2.1786	2.7193	3.7777	3.9210	2.4543
H3	1.1084	1.7913		1.7987	3.8956	4.7776	4.4656	3.5730	3.1053	3.9616	2.3168	2.1945	2.5145	3.2284	3.4698	3.1114
H4	1.1111	1.8059	1.7987		4.6941	5.3297	5.4487	4.6147	3.5260	4.1156	3.0363	2.1486	3.1000	2.7902	2.3610	2.6145
C5	4.2172	5.1326	3.8956	4.6941		1.1094	1.1090	1.1091	1.5234	2.1981	2.2159	3.4246	2.9605	2.8494	4.0889	4.3015
H6	4.9093	5.8071	4.7776	5.3297	1.1094		1.7893	1.7931	2.1880	2.5773	3.1351	3.8507	3.3964	3.0055	4.3504	4.5208
H7	4.9898	5.9043	4.4656	5.4487	1.1090	1.7893		1.7847	2.1751	2.5343	2.6031	4.4062	3.9163	3.8267	4.8946	5.3474
H8	3.9035	4.6510	3.5730	4.6147	1.1091	1.7931	1.7847		2.1973	3.1299	2.5652	3.0883	2.3238	3.1578	4.4999	3.9491
C9	3.3487	4.4104	3.1053	3.5260	1.5234	2.1880	2.1751	2.1973		1.1090	1.1087	2.8390	2.8949	1.8738	2.7324	3.7748
H10	4.1849	5.2842	3.9616	4.1156	2.1981	2.5773	2.5343	3.1299	1.1090		1.7900	3.7575	3.9487	2.3585	2.7966	4.5968
H11	2.8458	3.8896	2.3168	3.0363	2.2159	3.1351	2.6031	2.5652	1.1087	1.7900		2.8603	2.9886	2.4438	2.9239	3.9183
C12	1.5204	2.1786	2.1945	2.1486	3.4246	3.8507	4.4062	3.0883	2.8390	3.7575	2.8603		1.1096	1.8873	2.7430	1.1091
H13	2.2297	2.7193	2.5145	3.1000	2.9605	3.3964	3.9163	2.3238	2.8949	3.9487	2.9886	1.1096		2.4630	3.6467	1.7951
S14	2.8136	3.7777	3.2284	2.7902	2.8494	3.0055	3.8267	3.1578	1.8738	2.3585	2.4438	1.8873	2.4630		1.5442	2.3902
O15	2.9803	3.9210	3.4698	2.3610	4.0889	4.3504	4.8946	4.4999	2.7324	2.7966	2.9239	2.7430	3.6467	1.5442		3.0910
H16	2.1886	2.4543	3.1114	2.6145	4.3015	4.5208	5.3474	3.9491	3.7748	4.5968	3.9183	1.1091	1.7951	2.3902	3.0910

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	115.047	C1	C12	S14	110.852
C1	C12	H16	111.720	H2	C1	H3	107.844
H2	C1	H4	108.941	H2	C1	C12	110.992
H3	C1	H4	108.276	H3	C1	C12	112.240
H4	C1	C12	108.468	C5	C9	H10	112.283
C5	C9	H11	113.753	C5	C9	S14	113.619
H6	C5	H7	107.525	H6	C5	H8	107.853
H6	C5	C9	111.448	H7	C5	H8	107.143
H7	C5	C9	110.447	H8	C5	C9	112.206
C9	S14	C12	98.023	C9	S14	O15	105.745
H10	C9	H11	107.634	H10	C9	S14	101.406
H11	C9	S14	107.248	C12	S14	O15	105.708
H13	C12	S14	107.700	H13	C12	H16	108.011
S14	C12	H16	102.711

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

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	C	-0.062
2	H	0.043
3	H	0.042
4	H	0.064
5	C	-0.073
6	H	0.048
7	H	0.051
8	H	0.046
9	C	-0.185
10	H	0.068
11	H	0.063
12	C	-0.201
13	H	0.051
14	S	0.466
15	O	-0.488
16	H	0.066

	x	y	z	Total
	1.896	-3.023	-0.740	3.644
CHELPG
AIM
ESP

	x	y	z
x	12.069	0.083	0.318
y	0.083	10.227	0.316
z	0.318	0.316	8.840

<r²>	230.972
(<r²>)^1/2	15.198

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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