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	hartrees
Energy at 0K	-54.575241
Energy at 298.15K	-54.586000
Nuclear repulsion energy	137.270269

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3176	3075	28.28
2	A	3163	3063	35.37
3	A	3130	3031	7.93
4	A	3125	3027	28.76
5	A	3120	3021	82.96
6	A	3118	3019	3.01
7	A	3096	2998	3.66
8	A	3083	2986	26.63
9	A	3040	2944	31.66
10	A	3038	2942	37.99
11	A	1518	1470	9.69
12	A	1510	1462	10.62
13	A	1506	1459	14.38
14	A	1500	1453	11.17
15	A	1477	1431	8.62
16	A	1468	1422	5.06
17	A	1434	1389	13.77
18	A	1427	1381	16.94
19	A	1297	1256	6.00
20	A	1277	1237	20.16
21	A	1254	1214	4.90
22	A	1245	1206	0.80
23	A	1085	1050	11.92
24	A	1073	1039	6.63
25	A	1060	1026	1.46
26	A	1022	989	3.31
27	A	993	962	8.02
28	A	985	954	7.96
29	A	793	768	15.13
30	A	763	739	8.79
31	A	732	709	20.04
32	A	597	578	2.92
33	A	520	504	2.49
34	A	411	398	2.45
35	A	324	313	1.35
36	A	254	246	3.41
37	A	236	229	3.23
38	A	195	189	3.09
39	A	190	184	9.63
40	A	173	168	3.53
41	A	108	105	3.36
42	A	39	38	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	1.760	-1.093	-0.615
H2	2.538	-1.870	-0.503
H3	1.065	-1.417	-1.409
H4	2.241	-0.152	-0.932
C5	-2.390	-0.632	0.040
H6	-2.835	-0.269	0.983
H7	-3.210	-0.767	-0.689
H8	-1.944	-1.625	0.225
C9	-1.359	0.373	-0.524
H10	-1.796	1.361	-0.730
H11	-0.844	0.020	-1.431
C12	1.044	-0.874	0.733
H13	0.328	-1.666	1.009
S14	0.042	0.806	0.739
O15	1.039	1.864	-0.176
H16	1.757	-0.724	1.558

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.1054	1.1032	1.1033	4.2261	4.9340	4.9804	3.8351	3.4470	4.3220	2.9471	1.5425	2.2392	2.8970	3.0750	2.2046
H2	1.1054		1.7874	1.7954	5.1096	5.7997	5.8551	4.5473	4.4960	5.4106	3.9842	2.1800	2.6848	3.8645	4.0367	2.4839
H3	1.1032	1.7874		1.7921	3.8276	4.7167	4.3832	3.4303	3.1402	4.0455	2.3901	2.2099	2.5393	3.2562	3.5051	3.1243
H4	1.1033	1.7954	1.7921		4.7562	5.4266	5.4906	4.5854	3.6608	4.3164	3.1303	2.1741	3.1169	2.9236	2.4660	2.6001
C5	4.2261	5.1096	3.8276	4.7562		1.1037	1.1051	1.1038	1.5466	2.2178	2.2312	3.5111	3.0649	2.9103	4.2464	4.4169
H6	4.9340	5.7997	4.7167	5.4266	1.1037		1.7835	1.7906	2.2052	2.5825	3.1419	3.9337	3.4579	3.0810	4.5716	4.6505
H7	4.9804	5.8551	4.3832	5.4906	1.1051	1.7835		1.7810	2.1797	2.5548	2.6009	4.4859	4.0255	3.8837	5.0230	5.4513
H8	3.8351	4.5473	3.4303	4.5854	1.1038	1.7906	1.7810		2.2127	3.1385	2.5805	3.1228	2.4043	3.1811	4.6078	4.0361
C9	3.4470	4.4960	3.1402	3.6608	1.5466	2.2052	2.1797	2.2127		1.1000	1.1002	2.9846	3.0580	1.9353	2.8448	3.9049
H10	4.3220	5.4106	4.0455	4.3164	2.2178	2.5825	2.5548	3.1385	1.1000		1.7873	3.8987	4.0859	2.4172	2.9320	4.7124
H11	2.9471	3.9842	2.3901	3.1303	2.2312	3.1419	2.6009	2.5805	1.1002	1.7873		3.0079	3.1888	2.4719	2.9187	4.0317
C12	1.5425	2.1800	2.2099	2.1741	3.5111	3.9337	4.4859	3.1228	2.9846	3.8987	3.0079		1.1021	1.9560	2.8844	1.1007
H13	2.2392	2.6848	2.5393	3.1169	3.0649	3.4579	4.0255	2.4043	3.0580	4.0859	3.1888	1.1021		2.5026	3.7898	1.7971
S14	2.8970	3.8645	3.2562	2.9236	2.9103	3.0810	3.8837	3.1811	1.9353	2.4172	2.4719	1.9560	2.5026		1.7174	2.4402
O15	3.0750	4.0367	3.5051	2.4660	4.2464	4.5716	5.0230	4.6078	2.8448	2.9320	2.9187	2.8844	3.7898	1.7174		3.1966
H16	2.2046	2.4839	3.1243	2.6001	4.4169	4.6505	5.4513	4.0361	3.9049	4.7124	4.0317	1.1007	1.7971	2.4402	3.1966

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	114.691	C1	C12	S14	111.252
C1	C12	H16	111.946	H2	C1	H3	108.058
H2	C1	H4	108.754	H2	C1	C12	109.727
H3	C1	H4	108.615	H3	C1	C12	112.224
H4	C1	C12	109.392	C5	C9	H10	112.763
C5	C9	H11	113.847	C5	C9	S14	112.929
H6	C5	H7	107.691	H6	C5	H8	108.413
H6	C5	C9	111.524	H7	C5	H8	107.474
H7	C5	C9	109.438	H8	C5	C9	112.123
C9	S14	C12	100.170	C9	S14	O15	102.139
H10	C9	H11	108.658	H10	C9	S14	102.034
H11	C9	S14	105.730	C12	S14	O15	103.289
H13	C12	S14	106.474	H13	C12	H16	109.339
S14	C12	H16	102.293

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

using model chemistry: B3LYP/CEP-31G

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	-0.408
2	H	0.161
3	H	0.136
4	H	0.225
5	C	-0.408
6	H	0.163
7	H	0.168
8	H	0.148
9	C	-0.416
10	H	0.212
11	H	0.193
12	C	-0.425
13	H	0.164
14	S	0.493
15	O	-0.604
16	H	0.197

	x	y	z	Total
	-2.741	-4.707	0.588	5.479
CHELPG
AIM
ESP

	x	y	z
x	11.574	0.159	0.326
y	0.159	10.344	-0.315
z	0.326	-0.315	8.282

<r²>	191.914
(<r²>)^1/2	13.853

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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