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	hartrees
Energy at 0K	-631.693131
Energy at 298.15K	-631.703923
Nuclear repulsion energy	321.088458

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3045	3049	19.71
2	A	3036	3041	28.96
3	A	3025	3030	6.55
4	A	3020	3024	12.65
5	A	3017	3022	11.74
6	A	3016	3020	10.29
7	A	2983	2988	6.34
8	A	2974	2978	18.66
9	A	2953	2958	29.09
10	A	2953	2957	20.32
11	A	1438	1441	3.81
12	A	1432	1434	4.57
13	A	1428	1431	6.86
14	A	1424	1426	6.95
15	A	1404	1406	1.31
16	A	1399	1401	2.29
17	A	1353	1355	2.24
18	A	1340	1342	5.66
19	A	1224	1226	1.22
20	A	1204	1206	7.77
21	A	1196	1198	1.50
22	A	1185	1187	7.72
23	A	1028	1030	7.12
24	A	1026	1028	5.33
25	A	1000	1001	6.11
26	A	988	989	77.75
27	A	959	961	2.82
28	A	941	943	1.97
29	A	927	929	8.66
30	A	761	762	7.63
31	A	734	735	4.87
32	A	576	577	19.67
33	A	488	489	8.87
34	A	445	446	2.31
35	A	324	324	0.34
36	A	275	276	2.42
37	A	238	239	3.47
38	A	197	198	4.75
39	A	189	189	3.40
40	A	168	168	1.06
41	A	110	110	1.26
42	A	51	51	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	-1.848	-1.200	0.555
H2	-2.687	-1.886	0.318
H3	-1.238	-1.672	1.351
H4	-2.262	-0.250	0.951
C5	2.421	-0.726	-0.057
H6	2.857	-0.143	-0.894
H7	3.245	-0.978	0.641
H8	2.038	-1.681	-0.471
C9	1.330	0.068	0.671
H10	1.716	1.009	1.111
H11	0.826	-0.504	1.474
C12	-1.025	-0.897	-0.699
H13	-0.308	-1.691	-0.989
S14	-0.029	0.732	-0.489
O15	-0.915	1.660	0.387
H16	-1.671	-0.674	-1.571

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.1088	1.1086	1.1100	4.3386	5.0360	5.0990	4.0476	3.4239	4.2304	2.9125	1.5298	2.2355	2.8524	3.0135	2.1971
H2	1.1088		1.7922	1.8053	5.2511	5.9370	6.0099	4.7944	4.4809	5.3289	3.9482	2.1847	2.7216	3.8174	3.9645	2.4632
H3	1.1086	1.7922		1.7975	4.0335	4.9151	4.5923	3.7489	3.1763	3.9970	2.3753	2.2019	2.5188	3.2609	3.4841	3.1183
H4	1.1100	1.8053	1.7975		4.8132	5.4425	5.5634	4.7492	3.6164	4.1752	3.1421	2.1609	3.1080	2.8327	2.4038	2.6249
C5	4.3386	5.2511	4.0335	4.8132		1.1095	1.1098	1.1094	1.5331	2.2070	2.2219	3.5089	3.0402	2.8831	4.1250	4.3632
H6	5.0360	5.9370	4.9151	5.4425	1.1095		1.7905	1.7939	2.1970	2.5788	3.1409	3.9598	3.5247	3.0430	4.3729	4.6097
H7	5.0990	6.0099	4.5923	5.5634	1.1098	1.7905		1.7859	2.1828	2.5509	2.6019	4.4761	3.9734	3.8630	4.9328	5.3998
H8	4.0476	4.7944	3.7489	4.7492	1.1094	1.7939	1.7859		2.2057	3.1374	2.5761	3.1696	2.4017	3.1774	4.5407	3.9974
C9	3.4239	4.4809	3.1763	3.6164	1.5331	2.1970	2.1828	2.2057		1.1081	1.1076	2.8900	2.9209	1.9059	2.7665	3.8189
H10	4.2304	5.3289	3.9970	4.1752	2.2070	2.5788	2.5509	3.1374	1.1081		1.7925	3.7976	3.9745	2.3840	2.8058	4.6372
H11	2.9125	3.9482	2.3753	3.1421	2.2219	3.1409	2.6019	2.5761	1.1076	1.7925		2.8812	2.9599	2.4728	2.9829	3.9420
C12	1.5298	2.1847	2.2019	2.1609	3.5089	3.9598	4.4761	3.1696	2.8900	3.7976	2.8812		1.1089	1.9213	2.7801	1.1085
H13	2.2355	2.7216	2.5188	3.1080	3.0402	3.5247	3.9734	2.4017	2.9209	3.9745	2.9599	1.1089		2.4901	3.6732	1.7978
S14	2.8524	3.8174	3.2609	2.8327	2.8831	3.0430	3.8630	3.1774	1.9059	2.3840	2.4728	1.9213	2.4901		1.5536	2.4180
O15	3.0135	3.9645	3.4841	2.4038	4.1250	4.3729	4.9328	4.5407	2.7665	2.8058	2.9829	2.7801	3.6732	1.5536		3.1393
H16	2.1971	2.4632	3.1183	2.6249	4.3632	4.6097	5.3998	3.9974	3.8189	4.6372	3.9420	1.1085	1.7978	2.4180	3.1393

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	114.882	C1	C12	S14	110.978
C1	C12	H16	111.777	H2	C1	H3	107.850
H2	C1	H4	108.909	H2	C1	C12	110.773
H3	C1	H4	108.231	H3	C1	C12	112.153
H4	C1	C12	108.846	C5	C9	H10	112.355
C5	C9	H11	113.596	C5	C9	S14	113.490
H6	C5	H7	107.566	H6	C5	H8	107.894
H6	C5	C9	111.475	H7	C5	H8	107.176
H7	C5	C9	110.336	H8	C5	C9	112.180
C9	S14	C12	98.070	C9	S14	O15	105.750
H10	C9	H11	107.990	H10	C9	S14	101.236
H11	C9	S14	107.299	C12	S14	O15	105.786
H13	C12	S14	107.482	H13	C12	H16	108.350
S14	C12	H16	102.571

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

using model chemistry: BLYP/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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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	0.014
2	H	0.015
3	H	0.016
4	H	0.038
5	C	-0.001
6	H	0.022
7	H	0.024
8	H	0.020
9	C	-0.122
10	H	0.037
11	H	0.035
12	C	-0.139
13	H	0.023
14	S	0.471
15	O	-0.489
16	H	0.035

	x	y	z	Total
	1.814	-3.026	-0.782	3.614
CHELPG
AIM
ESP

	x	y	z
x	12.423	0.084	0.400
y	0.084	10.385	0.321
z	0.400	0.321	8.893

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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