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	hartrees
Energy at 0K	-631.865851
Energy at 298.15K	-631.877396
HF Energy	-631.865851
Nuclear repulsion energy	332.165697

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	3013	10.94
2	A	3145	3009	12.28
3	A	3137	3001	18.60
4	A	3136	3000	19.02
5	A	3126	2990	7.13
6	A	3123	2987	3.09
7	A	3089	2955	5.60
8	A	3079	2945	10.67
9	A	3062	2929	19.89
10	A	3058	2925	18.52
11	A	1517	1451	3.43
12	A	1509	1443	2.34
13	A	1505	1440	3.91
14	A	1498	1433	11.65
15	A	1486	1422	10.88
16	A	1472	1408	6.09
17	A	1420	1358	6.70
18	A	1415	1354	4.70
19	A	1321	1263	0.90
20	A	1297	1241	3.37
21	A	1272	1217	1.72
22	A	1266	1211	0.27
23	A	1112	1064	124.36
24	A	1095	1048	24.85
25	A	1073	1026	5.67
26	A	1065	1019	6.85
27	A	1032	988	3.21
28	A	997	953	2.12
29	A	984	942	5.72
30	A	806	771	7.74
31	A	774	740	8.77
32	A	687	657	15.99
33	A	608	581	5.65
34	A	473	453	5.32
35	A	378	361	2.34
36	A	325	311	4.03
37	A	298	285	0.52
38	A	228	218	2.13
39	A	199	191	5.30
40	A	192	184	3.14
41	A	136	130	1.95
42	A	89	85	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.550	1.411	0.557
H2	2.295	2.167	0.309
H3	0.777	1.893	1.153
H4	2.026	0.640	1.162
C5	-2.250	0.752	-0.096
H6	-2.578	0.351	-1.056
H7	-3.136	0.906	0.519
H8	-1.799	1.728	-0.269
C9	-1.295	-0.198	0.605
H10	-1.794	-1.127	0.878
H11	-0.864	0.219	1.513
C12	0.993	0.798	-0.715
H13	0.332	1.466	-1.265
S14	0.083	-0.773	-0.447
O15	0.953	-1.620	0.438
H16	1.797	0.506	-1.390

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.0892	1.0890	1.0894	3.9120	4.5572	4.7134	3.4644	3.2690	4.2111	2.8573	1.5184	2.1923	2.8161	3.0924	2.1606
H2	1.0892		1.7579	1.7693	4.7772	5.3763	5.5789	4.1579	4.3086	5.2815	3.9013	2.1494	2.6118	3.7557	4.0202	2.4272
H3	1.0890	1.7579		1.7690	3.4678	4.3026	4.0848	2.9471	2.9943	3.9761	2.3717	2.1764	2.4954	3.1857	3.5901	3.0707
H4	1.0894	1.7693	1.7690		4.4584	5.1183	5.2080	4.2263	3.4696	4.2185	2.9411	2.1486	3.0728	2.8911	2.6050	2.5652
C5	3.9120	4.7772	3.4678	4.4584		1.0904	1.0893	1.0889	1.5189	2.1652	2.1896	3.3016	2.9229	2.8093	4.0216	4.2562
H6	4.5572	5.3763	4.3026	5.1183	1.0904		1.7604	1.7669	2.1695	2.5572	3.0908	3.6146	3.1234	2.9524	4.3113	4.3910
H7	4.7134	5.5789	4.0848	5.2080	1.0893	1.7604		1.7558	2.1483	2.4619	2.5728	4.3103	3.9398	3.7565	4.8067	5.3046
H8	3.4644	4.1579	2.9471	4.2263	1.0889	1.7669	1.7558		2.1745	3.0770	2.5152	2.9766	2.3672	3.1355	4.3918	3.9607
C9	3.2690	4.3086	2.9943	3.4696	1.5189	2.1695	2.1483	2.1745		1.0896	1.0881	2.8224	2.9854	1.8260	2.6650	3.7462
H10	4.2111	5.2815	3.9761	4.2185	2.1652	2.5572	2.4619	3.0770	1.0896		1.7552	3.7430	3.9798	2.3247	2.8255	4.5506
H11	2.8573	3.9013	2.3717	2.9411	2.1896	3.0908	2.5728	2.5152	1.0881	1.7552		2.9574	3.2714	2.3917	2.8000	3.9482
C12	1.5184	2.1494	2.1764	2.1486	3.3016	3.6146	4.3103	2.9766	2.8224	3.7430	2.9574		1.0889	1.8347	2.6796	1.0897
H13	2.1923	2.6118	2.4954	3.0728	2.9229	3.1234	3.9398	2.3672	2.9854	3.9798	3.2714	1.0889		2.3971	3.5798	1.7566
S14	2.8161	3.7557	3.1857	2.8911	2.8093	2.9524	3.7565	3.1355	1.8260	2.3247	2.3917	1.8347	2.3971		1.5026	2.3373
O15	3.0924	4.0202	3.5901	2.6050	4.0216	4.3113	4.8067	4.3918	2.6650	2.8255	2.8000	2.6796	3.5798	1.5026		2.9283
H16	2.1606	2.4272	3.0707	2.5652	4.2562	4.3910	5.3046	3.9607	3.7462	4.5506	3.9482	1.0897	1.7566	2.3373	2.9283

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	113.437	C1	C12	S14	113.913
C1	C12	H16	110.803	H2	C1	H3	107.619
H2	C1	H4	108.609	H2	C1	C12	109.940
H3	C1	H4	108.595	H3	C1	C12	112.123
H4	C1	C12	109.863	C5	C9	H10	111.140
C5	C9	H11	113.218	C5	C9	S14	113.939
H6	C5	H7	107.723	H6	C5	H8	108.338
H6	C5	C9	111.432	H7	C5	H8	107.430
H7	C5	C9	109.810	H8	C5	C9	111.935
C9	S14	C12	100.886	C9	S14	O15	105.976
H10	C9	H11	107.413	H10	C9	S14	102.821
H11	C9	S14	107.610	C12	S14	O15	106.393
H13	C12	S14	107.385	H13	C12	H16	107.471
S14	C12	H16	103.146

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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	-0.841
2	H	0.192
3	H	0.326
4	H	0.293
5	C	-0.869
6	H	0.266
7	H	0.184
8	H	0.333
9	C	-0.195
10	H	0.250
11	H	0.141
12	C	-0.266
13	H	0.191
14	S	0.731
15	O	-0.956
16	H	0.220

	x	y	z	Total
	-2.394	3.473	-0.926	4.319
CHELPG
AIM
ESP

	x	y	z
x	12.238	-0.005	-0.112
y	-0.005	11.399	-0.238
z	-0.112	-0.238	10.036

<r²>	218.834
(<r²>)^1/2	14.793

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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