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	hartrees
Energy at 0K	-631.860837
Energy at 298.15K	-631.872383
HF Energy	-631.860837
Nuclear repulsion energy	332.260335

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3151	3012	12.63
2	A	3145	3007	13.36
3	A	3139	3001	22.65
4	A	3137	2999	15.44
5	A	3127	2990	6.60
6	A	3123	2986	2.76
7	A	3092	2955	6.16
8	A	3079	2944	11.92
9	A	3062	2927	19.94
10	A	3059	2924	19.63
11	A	1519	1452	3.85
12	A	1510	1444	2.22
13	A	1507	1440	4.30
14	A	1500	1434	12.60
15	A	1488	1423	10.17
16	A	1473	1408	5.74
17	A	1417	1355	6.39
18	A	1414	1352	6.42
19	A	1321	1263	0.83
20	A	1298	1241	3.20
21	A	1274	1218	1.74
22	A	1266	1210	0.24
23	A	1123	1074	119.85
24	A	1095	1047	16.24
25	A	1073	1026	3.84
26	A	1065	1018	5.74
27	A	1033	987	2.49
28	A	997	953	1.81
29	A	984	941	5.09
30	A	808	772	7.84
31	A	774	740	8.86
32	A	686	656	18.55
33	A	607	581	6.29
34	A	475	454	5.47
35	A	378	361	2.31
36	A	325	311	4.16
37	A	301	288	0.41
38	A	229	219	1.92
39	A	202	193	5.02
40	A	188	180	3.77
41	A	139	132	2.55
42	A	84	80	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.576	1.387	0.556
H2	2.328	2.136	0.311
H3	0.818	1.869	1.171
H4	2.048	0.598	1.141
C5	-2.261	0.751	-0.092
H6	-2.596	0.338	-1.044
H7	-3.142	0.907	0.530
H8	-1.818	1.728	-0.280
C9	-1.293	-0.186	0.609
H10	-1.785	-1.115	0.897
H11	-0.856	0.242	1.509
C12	0.992	0.800	-0.716
H13	0.330	1.482	-1.247
S14	0.077	-0.768	-0.449
O15	0.946	-1.615	0.433
H16	1.784	0.509	-1.406

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.0893	1.0891	1.0895	3.9434	4.5898	4.7429	3.5120	3.2729	4.2044	2.8526	1.5181	2.1937	2.8110	3.0704	2.1593
H2	1.0893		1.7584	1.7703	4.8106	5.4142	5.6108	4.2075	4.3124	5.2758	3.8940	2.1511	2.6168	3.7524	4.0002	2.4274
H3	1.0891	1.7584		1.7687	3.5107	4.3478	4.1253	3.0118	2.9993	3.9692	2.3587	2.1762	2.4970	3.1823	3.5638	3.0699
H4	1.0895	1.7703	1.7687		4.4844	5.1385	5.2348	4.2704	3.4726	4.2056	2.9489	2.1455	3.0714	2.8772	2.5718	2.5619
C5	3.9434	4.8106	3.5107	4.4844		1.0905	1.0894	1.0890	1.5190	2.1647	2.1898	3.3130	2.9295	2.8111	4.0202	4.2603
H6	4.5898	5.4142	4.3478	5.1385	1.0905		1.7603	1.7666	2.1691	2.5563	3.0907	3.6323	3.1480	2.9532	4.3061	4.3983
H7	4.7429	5.6108	4.1253	5.2348	1.0894	1.7603		1.7558	2.1496	2.4623	2.5740	4.3193	3.9424	3.7585	4.8046	5.3080
H8	3.5120	4.2075	3.0118	4.2704	1.0890	1.7666	1.7558		2.1747	3.0767	2.5161	2.9914	2.3683	3.1381	4.3959	3.9659
C9	3.2729	4.3124	2.9993	3.4726	1.5190	2.1691	2.1496	2.1747		1.0896	1.0882	2.8196	2.9770	1.8262	2.6620	3.7434
H10	4.2044	5.2758	3.9692	4.2056	2.1647	2.5563	2.4623	3.0767	1.0896		1.7548	3.7392	3.9767	2.3240	2.8153	4.5477
H11	2.8526	3.8940	2.3587	2.9489	2.1898	3.0907	2.5740	2.5161	1.0882	1.7548		2.9460	3.2465	2.3928	2.8028	3.9421
C12	1.5181	2.1511	2.1762	2.1455	3.3130	3.6323	4.3193	2.9914	2.8196	3.7392	2.9460		1.0890	1.8345	2.6748	1.0897
H13	2.1937	2.6168	2.4970	3.0714	2.9295	3.1480	3.9424	2.3683	2.9770	3.9767	3.2465	1.0890		2.4005	3.5771	1.7570
S14	2.8110	3.7524	3.1823	2.8772	2.8111	2.9532	3.7585	3.1381	1.8262	2.3240	2.3928	1.8345	2.4005		1.5006	2.3367
O15	3.0704	4.0002	3.5638	2.5718	4.0202	4.3061	4.8046	4.3959	2.6620	2.8153	2.8028	2.6748	3.5771	1.5006		2.9322
H16	2.1593	2.4274	3.0699	2.5619	4.2603	4.3983	5.3080	3.9659	3.7434	4.5477	3.9421	1.0897	1.7570	2.3367	2.9322

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	113.563	C1	C12	S14	113.624
C1	C12	H16	110.719	H2	C1	H3	107.650
H2	C1	H4	108.685	H2	C1	C12	110.092
H3	C1	H4	108.560	H3	C1	C12	112.126
H4	C1	C12	109.642	C5	C9	H10	111.087
C5	C9	H11	113.223	C5	C9	S14	114.033
H6	C5	H7	107.712	H6	C5	H8	108.306
H6	C5	C9	111.393	H7	C5	H8	107.419
H7	C5	C9	109.897	H8	C5	C9	111.941
C9	S14	C12	100.750	C9	S14	O15	105.873
H10	C9	H11	107.364	H10	C9	S14	102.752
H11	C9	S14	107.670	C12	S14	O15	106.213
H13	C12	S14	107.641	H13	C12	H16	107.493
S14	C12	H16	103.118

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

using model chemistry: wB97X-D/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	-0.294
2	H	0.105
3	H	0.089
4	H	0.124
5	C	-0.300
6	H	0.103
7	H	0.108
8	H	0.097
9	C	-0.210
10	H	0.120
11	H	0.119
12	C	-0.215
13	H	0.106
14	S	0.481
15	O	-0.552
16	H	0.120

	x	y	z	Total
	-2.294	3.302	-0.931	4.127
CHELPG
AIM
ESP

	x	y	z
x	11.593	0.077	-0.194
y	0.077	10.620	-0.239
z	-0.194	-0.239	9.310

<r²>	218.757
(<r²>)^1/2	14.790

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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