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	hartrees
Energy at 0K	-628.546928
Energy at 298.15K	-628.558069
Nuclear repulsion energy	318.380651

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3185	3073	9.19
2	A	3173	3062	6.82
3	A	3134	3024	15.33
4	A	3122	3013	10.84
5	A	3117	3008	17.31
6	A	3115	3006	6.44
7	A	3104	2995	2.86
8	A	3096	2987	10.63
9	A	3056	2949	15.26
10	A	2950	2847	28.99
11	A	1588	1532	13.44
12	A	1567	1512	19.30
13	A	1565	1510	6.25
14	A	1563	1508	13.43
15	A	1526	1472	4.60
16	A	1515	1461	6.01
17	A	1482	1430	36.74
18	A	1468	1416	5.76
19	A	1293	1247	4.32
20	A	1287	1242	1.02
21	A	1279	1234	4.83
22	A	1257	1213	8.06
23	A	1093	1054	13.28
24	A	1076	1038	7.66
25	A	1059	1022	6.10
26	A	1028	992	0.80
27	A	1003	968	3.07
28	A	985	950	4.22
29	A	862	832	37.32
30	A	822	793	4.82
31	A	788	761	5.36
32	A	580	560	10.39
33	A	494	476	0.95
34	A	464	448	3.51
35	A	327	316	1.05
36	A	290	280	10.94
37	A	265	256	1.15
38	A	251	242	2.87
39	A	193	186	1.02
40	A	166	160	3.21
41	A	111	107	2.42
42	A	85	82	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	-1.927	-1.067	0.546
H2	-2.855	-1.586	0.288
H3	-1.500	-1.531	1.439
H4	-2.148	-0.006	0.771
C5	2.462	-0.636	-0.022
H6	2.897	-0.013	-0.811
H7	3.262	-0.914	0.674
H8	2.082	-1.557	-0.479
C9	1.358	0.115	0.720
H10	1.704	1.056	1.152
H11	0.864	-0.480	1.490
C12	-0.943	-1.075	-0.614
H13	-0.165	-1.838	-0.578
S14	-0.004	0.675	-0.536
O15	-1.045	1.638	0.306
H16	-1.426	-1.063	-1.592

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.0935	1.0941	1.1063	4.4472	5.1207	5.1931	4.1675	3.4958	4.2501	3.0051	1.5211	2.2276	2.8114	2.8554	2.1952
H2	1.0935		1.7787	1.7965	5.4100	6.0629	6.1653	4.9963	4.5635	5.3395	4.0620	2.1749	2.8365	3.7308	3.6975	2.4180
H3	1.0941	1.7787		1.7866	4.3173	5.1672	4.8625	4.0639	3.3758	4.1284	2.5880	2.1758	2.4384	3.3178	3.3965	3.0678
H4	1.1063	1.7965	1.7866		4.7205	5.2869	5.4865	4.6758	3.5086	4.0145	3.1334	2.1240	3.0175	2.6021	2.0342	2.6867
C5	4.4472	5.4100	4.3173	4.7205		1.0948	1.0959	1.0953	1.5280	2.1945	2.2061	3.4835	2.9421	2.8395	4.1931	4.2145
H6	5.1207	6.0629	5.1672	5.2869	1.0948		1.7746	1.7765	2.1741	2.5328	3.1056	3.9882	3.5719	2.9932	4.4170	4.5162
H7	5.1931	6.1653	4.8625	5.4865	1.0959	1.7746		1.7698	2.1646	2.5562	2.5697	4.4000	3.7635	3.8276	5.0198	5.2085
H8	4.1675	4.9963	4.0639	4.6758	1.0953	1.7765	1.7698		2.1808	3.1026	2.5536	3.0661	2.2673	3.0551	4.5392	3.7136
C9	3.4958	4.5635	3.3758	3.5086	1.5280	2.1741	2.1646	2.1808		1.0917	1.0916	2.9131	2.7959	1.9350	2.8750	3.8052
H10	4.2501	5.3395	4.1284	4.0145	2.1945	2.5328	2.5562	3.1026	1.0917		1.7831	3.8292	3.8548	2.4312	2.9349	4.6705
H11	3.0051	4.0620	2.5880	3.1334	2.2061	3.1056	2.5697	2.5536	1.0916	1.7831		2.8366	2.6798	2.4886	3.0880	3.8838
C12	1.5211	2.1749	2.1758	2.1240	3.4835	3.9882	4.4000	3.0661	2.9131	3.8292	2.8366		1.0898	1.9872	2.8666	1.0909
H13	2.2276	2.8365	2.4384	3.0175	2.9421	3.5719	3.7635	2.2673	2.7959	3.8548	2.6798	1.0898		2.5181	3.6930	1.7937
S14	2.8114	3.7308	3.3178	2.6021	2.8395	2.9932	3.8276	3.0551	1.9350	2.4312	2.4886	1.9872	2.5181		1.6499	2.4813
O15	2.8554	3.6975	3.3965	2.0342	4.1931	4.4170	5.0198	4.5392	2.8750	2.9349	3.0880	2.8666	3.6930	1.6499		3.3231
H16	2.1952	2.4180	3.0678	2.6867	4.2145	4.5162	5.2085	3.7136	3.8052	4.6705	3.8838	1.0909	1.7937	2.4813	3.3231

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	116.135	C1	C12	S14	105.755
C1	C12	H16	113.343	H2	C1	H3	108.795
H2	C1	H4	109.505	H2	C1	C12	111.520
H3	C1	H4	108.572	H3	C1	C12	111.563
H4	C1	C12	106.817	C5	C9	H10	112.735
C5	C9	H11	113.693	C5	C9	S14	109.602
H6	C5	H7	108.200	H6	C5	H8	108.417
H6	C5	C9	110.895	H7	C5	H8	107.736
H7	C5	C9	110.078	H8	C5	C9	111.399
C9	S14	C12	95.920	C9	S14	O15	106.372
H10	C9	H11	109.509	H10	C9	S14	103.341
H11	C9	S14	107.320	C12	S14	O15	103.641
H13	C12	S14	106.142	H13	C12	H16	110.675
S14	C12	H16	103.584

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

using model chemistry: B3LYP/3-21G

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	ESP
1	C	-0.598	-0.196
2	H	0.203	0.063
3	H	0.189	0.067
4	H	0.246	0.094
5	C	-0.583	-0.299
6	H	0.213	0.093
7	H	0.217	0.099
8	H	0.201	0.114
9	C	-0.653	-0.101
10	H	0.247	0.127
11	H	0.241	0.105
12	C	-0.632	-0.103
13	H	0.224	0.062
14	S	0.826	0.163
15	O	-0.575	-0.401
16	H	0.234	0.114

	x	y	z	Total
	2.401	-3.186	-0.515	4.022
CHELPG
AIM
ESP	2.417	-3.236	-0.535	4.075

	x	y	z
x	11.262	0.110	0.408
y	0.110	9.301	0.287
z	0.408	0.287	7.588

<r²>	238.969
(<r²>)^1/2	15.459

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

using model chemistry: B3LYP/3-21G

States and conformations

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