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	hartrees
Energy at 0K	-243.660571
Energy at 298.15K	-243.671433
Nuclear repulsion energy	218.537452

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3187	3064	14.22
2	A	3175	3052	21.59
3	A	3137	3015	37.72
4	A	3136	3014	19.84
5	A	3132	3011	6.93
6	A	3131	3009	18.40
7	A	3109	2988	2.31
8	A	3098	2978	20.51
9	A	3046	2927	24.52
10	A	3041	2923	27.06
11	A	1533	1473	12.19
12	A	1523	1464	11.54
13	A	1520	1461	16.21
14	A	1513	1455	13.03
15	A	1489	1431	11.55
16	A	1479	1421	7.62
17	A	1446	1390	20.63
18	A	1442	1386	23.82
19	A	1312	1261	3.96
20	A	1293	1243	10.61
21	A	1269	1220	4.06
22	A	1264	1215	0.33
23	A	1100	1057	9.51
24	A	1083	1041	6.56
25	A	1070	1029	4.23
26	A	1043	1003	2.88
27	A	1008	969	9.27
28	A	1001	962	10.29
29	A	806	774	17.85
30	A	777	747	10.19
31	A	757	728	19.52
32	A	596	572	5.91
33	A	511	491	3.48
34	A	428	411	3.01
35	A	330	317	1.06
36	A	260	250	4.42
37	A	246	236	6.10
38	A	200	192	5.86
39	A	194	187	6.54
40	A	177	170	2.89
41	A	111	106	3.05
42	A	45	44	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.770	-1.015	-0.619
H2	2.580	-1.751	-0.537
H3	1.109	-1.325	-1.436
H4	2.203	-0.038	-0.875
C5	-2.397	-0.597	0.043
H6	-2.848	-0.250	0.981
H7	-3.205	-0.708	-0.692
H8	-1.971	-1.594	0.214
C9	-1.354	0.394	-0.483
H10	-1.771	1.386	-0.677
H11	-0.838	0.053	-1.385
C12	1.029	-0.896	0.711
H13	0.309	-1.696	0.912
S14	0.039	0.779	0.787
O15	1.024	1.842	-0.087
H16	1.716	-0.808	1.558

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.0971	1.0964	1.0984	4.2403	4.9471	4.9851	3.8763	3.4297	4.2790	2.9214	1.5275	2.2231	2.8619	3.0004	2.1876
H2	1.0971		1.7754	1.7856	5.1418	5.8328	5.8799	4.6151	4.4806	5.3658	3.9571	2.1672	2.6946	3.8223	3.9413	2.4554
H3	1.0964	1.7754		1.7798	3.8746	4.7602	4.4210	3.5045	3.1510	4.0278	2.3865	2.1916	2.5084	3.2425	3.4438	3.0991
H4	1.0984	1.7856	1.7798		4.7242	5.3857	5.4524	4.5857	3.6046	4.2267	3.0855	2.1522	3.0869	2.8485	2.3554	2.5984
C5	4.2403	5.1418	3.8746	4.7242		1.0971	1.0978	1.0971	1.5320	2.2006	2.2120	3.5031	3.0471	2.8949	4.2039	4.3884
H6	4.9471	5.8328	4.7602	5.3857	1.0971		1.7709	1.7789	2.1887	2.5657	3.1193	3.9395	3.4732	3.0709	4.5290	4.6341
H7	4.9851	5.8799	4.4210	5.4524	1.0978	1.7709		1.7683	2.1639	2.5375	2.5806	4.4640	3.9869	3.8624	4.9753	5.4119
H8	3.8763	4.6151	3.5045	4.5857	1.0971	1.7789	1.7683		2.1944	3.1162	2.5596	3.1198	2.3868	3.1619	4.5682	4.0026
C9	3.4297	4.4806	3.1510	3.6046	1.5320	2.1887	2.1639	2.1944		1.0938	1.0932	2.9609	3.0129	1.9237	2.8127	3.8777
H10	4.2790	5.3658	4.0278	4.2267	2.2006	2.5657	2.5375	3.1162	1.0938		1.7743	3.8697	4.0434	2.4055	2.8932	4.6872
H11	2.9214	3.9571	2.3865	3.0855	2.2120	3.1193	2.5806	2.5596	1.0932	1.7743		2.9637	3.1070	2.4522	2.8905	3.9915
C12	1.5275	2.1672	2.1916	2.1522	3.5031	3.9395	4.4640	3.1198	2.9609	3.8697	2.9637		1.0945	1.9471	2.8525	1.0944
H13	2.2231	2.6946	2.5084	3.0869	3.0471	3.4732	3.9869	2.3868	3.0129	4.0434	3.1070	1.0945		2.4927	3.7455	1.7850
S14	2.8619	3.8223	3.2425	2.8485	2.8949	3.0709	3.8624	3.1619	1.9237	2.4055	2.4522	1.9471	2.4927		1.6926	2.4345
O15	3.0004	3.9413	3.4438	2.3554	4.2039	4.5290	4.9753	4.5682	2.8127	2.8932	2.8905	2.8525	3.7455	1.6926		3.1954
H16	2.1876	2.4554	3.0991	2.5984	4.3884	4.6341	5.4119	4.0026	3.8777	4.6872	3.9915	1.0944	1.7850	2.4345	3.1954

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	114.962	C1	C12	S14	110.325
C1	C12	H16	112.044	H2	C1	H3	108.077
H2	C1	H4	108.839	H2	C1	C12	110.243
H3	C1	H4	108.368	H3	C1	C12	112.244
H4	C1	C12	108.996	C5	C9	H10	112.809
C5	C9	H11	113.782	C5	C9	S14	113.312
H6	C5	H7	107.576	H6	C5	H8	108.332
H6	C5	C9	111.645	H7	C5	H8	107.347
H7	C5	C9	109.638	H8	C5	C9	112.110
C9	S14	C12	99.799	C9	S14	O15	101.921
H10	C9	H11	108.446	H10	C9	S14	102.196
H11	C9	S14	105.407	C12	S14	O15	102.977
H13	C12	S14	106.697	H13	C12	H16	109.269
S14	C12	H16	102.712

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

using model chemistry: B3LYP/LANL2DZ

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	-0.606
2	H	0.210
3	H	0.195
4	H	0.281
5	C	-0.610
6	H	0.217
7	H	0.223
8	H	0.207
9	C	-0.542
10	H	0.262
11	H	0.260
12	C	-0.547
13	H	0.223
14	S	0.666
15	O	-0.684
16	H	0.246

	x	y	z	Total
	-2.784	-4.456	0.588	5.287
CHELPG
AIM
ESP

	x	y	z
x	11.452	0.051	0.458
y	0.051	10.141	-0.302
z	0.458	-0.302	7.957

<r²>	228.938
(<r²>)^1/2	15.131

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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