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	hartrees
Energy at 0K	-628.424237
Energy at 298.15K	-628.435161
HF Energy	-628.424237
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3140	3086	13.54
2	A	3127	3074	11.26
3	A	3084	3032	19.01
4	A	3071	3019	13.09
5	A	3064	3012	25.51
6	A	3062	3010	6.00
7	A	3050	2998	3.56
8	A	3041	2990	13.41
9	A	2997	2946	21.14
10	A	2877	2828	27.50
11	A	1554	1527	13.81
12	A	1538	1512	14.69
13	A	1536	1510	10.14
14	A	1534	1508	11.52
15	A	1494	1468	4.19
16	A	1482	1457	3.79
17	A	1449	1425	35.99
18	A	1437	1412	4.34
19	A	1258	1236	0.42
20	A	1248	1227	0.52
21	A	1244	1223	9.61
22	A	1206	1185	9.09
23	A	1057	1039	11.73
24	A	1050	1032	8.37
25	A	1018	1001	3.88
26	A	995	978	4.02
27	A	990	973	0.96
28	A	965	949	6.06
29	A	883	868	38.82
30	A	802	789	6.16
31	A	769	756	5.38
32	A	536	527	13.64
33	A	473	465	0.64
34	A	426	419	3.58
35	A	313	308	0.73
36	A	277	273	7.52
37	A	258	254	0.86
38	A	243	239	3.48
39	A	186	183	1.08
40	A	166	164	2.52
41	A	106	104	2.34
42	A	79	77	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	1.915	1.090	0.541
H2	2.848	1.612	0.289
H3	1.476	1.550	1.436
H4	2.143	0.025	0.768
C5	-2.466	0.626	-0.038
H6	-2.901	-0.037	-0.800
H7	-3.270	0.942	0.645
H8	-2.078	1.525	-0.539
C9	-1.364	-0.093	0.742
H10	-1.706	-1.024	1.208
H11	-0.857	0.536	1.481
C12	0.939	1.098	-0.624
H13	0.140	1.844	-0.586
S14	0.008	-0.701	-0.532
O15	1.064	-1.644	0.312
H16	1.422	1.080	-1.607

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.0983	1.0983	1.1127	4.4438	5.1249	5.1885	4.1596	3.4923	4.2463	2.9792	1.5202	2.2338	2.8283	2.8732	2.2038
H2	1.0983		1.7892	1.8020	5.4151	6.0796	6.1652	4.9963	4.5671	5.3421	4.0381	2.1785	2.8557	3.7546	3.7136	2.4320
H3	1.0983	1.7892		1.7937	4.3092	5.1652	4.8501	4.0664	3.3544	4.0998	2.5444	2.1770	2.4416	3.3317	3.4119	3.0800
H4	1.1127	1.8020	1.7937		4.7170	5.2819	5.4909	4.6661	3.5087	4.0131	3.1249	2.1304	3.0254	2.6028	2.0391	2.6971
C5	4.4438	5.4151	4.3092	4.7170		1.0996	1.1010	1.0998	1.5296	2.2035	2.2150	3.4872	2.9285	2.8506	4.2118	4.2175
H6	5.1249	6.0796	5.1652	5.2819	1.0996		1.7836	1.7846	2.1773	2.5368	3.1161	4.0079	3.5822	2.9955	4.4204	4.5376
H7	5.1885	6.1652	4.8501	5.4909	1.1010	1.7836		1.7785	2.1708	2.5746	2.5860	4.3989	3.7362	3.8506	5.0578	5.2066
H8	4.1596	4.9963	4.0664	4.6661	1.0998	1.7846	1.7785		2.1837	3.1131	2.5596	3.0483	2.2415	3.0507	4.5433	3.6866
C9	3.4923	4.5671	3.3544	3.5087	1.5296	2.1773	2.1708	2.1837		1.0962	1.0957	2.9306	2.7891	1.9681	2.9132	3.8285
H10	4.2463	5.3421	4.0998	4.0131	2.2035	2.5368	2.5746	3.1131	1.0962		1.7974	3.8546	3.8544	2.4635	2.9767	4.7054
H11	2.9792	4.0381	2.5444	3.1249	2.2150	3.1161	2.5860	2.5596	1.0957	1.7974		2.8237	2.6418	2.5161	3.1322	3.8766
C12	1.5202	2.1785	2.1770	2.1304	3.4872	4.0079	4.3989	3.0483	2.9306	3.8546	2.8237		1.0939	2.0280	2.9002	1.0954
H13	2.2338	2.8557	2.4416	3.0254	2.9285	3.5822	3.7362	2.2415	2.7891	3.8544	2.6418	1.0939		2.5495	3.7188	1.8084
S14	2.8283	3.7546	3.3317	2.6028	2.8506	2.9955	3.8506	3.0507	1.9681	2.4635	2.5161	2.0280	2.5495		1.6483	2.5161
O15	2.8732	3.7136	3.4119	2.0391	4.2118	4.4204	5.0578	4.5433	2.9132	2.9767	3.1322	2.9002	3.7188	1.6483		3.3516
H16	2.2038	2.4320	3.0800	2.6971	4.2175	4.5376	5.2066	3.6866	3.8285	4.7054	3.8766	1.0954	1.8084	2.5161	3.3516

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	114.256	C1	C12	S14	110.901
C1	C12	H16	110.156	H2	C1	H3	108.123
H2	C1	H4	109.154	H2	C1	C12	110.734
H3	C1	H4	108.808	H3	C1	C12	111.742
H4	C1	C12	108.236	C5	C9	H10	111.109
C5	C9	H11	113.050	C5	C9	S14	112.817
H6	C5	H7	107.920	H6	C5	H8	108.457
H6	C5	C9	110.912	H7	C5	H8	107.724
H7	C5	C9	110.146	H8	C5	C9	111.552
C9	S14	C12	98.796	C9	S14	O15	107.078
H10	C9	H11	107.561	H10	C9	S14	103.499
H11	C9	S14	108.245	C12	S14	O15	106.693
H13	C12	S14	108.785	H13	C12	H16	108.236
S14	C12	H16	103.971

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

using model chemistry: B97D3/3-21G

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.621
2	H	0.212
3	H	0.198
4	H	0.246
5	C	-0.608
6	H	0.219
7	H	0.224
8	H	0.209
9	C	-0.649
10	H	0.248
11	H	0.245
12	C	-0.623
13	H	0.228
14	S	0.782
15	O	-0.545
16	H	0.236

	x	y	z	Total
	-2.259	2.966	-0.464	3.757
CHELPG
AIM
ESP

	x	y	z
x	11.670	0.072	-0.395
y	0.072	9.616	-0.275
z	-0.395	-0.275	7.769

<r²>	240.675
(<r²>)^1/2	15.514

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

using model chemistry: B97D3/3-21G

States and conformations

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