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	hartrees
Energy at 0K	-629.744976
Energy at 298.15K	-629.756801
Nuclear repulsion energy	332.673626

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3261	2968	21.68
2	A	3256	2963	17.11
3	A	3236	2945	7.46
4	A	3231	2940	65.36
5	A	3225	2935	13.21
6	A	3220	2931	7.91
7	A	3202	2914	2.39
8	A	3191	2904	14.48
9	A	3172	2886	29.93
10	A	3167	2883	21.86
11	A	1625	1479	2.18
12	A	1620	1474	6.61
13	A	1617	1472	2.14
14	A	1615	1469	8.86
15	A	1596	1452	6.80
16	A	1583	1441	4.09
17	A	1539	1401	3.03
18	A	1533	1395	2.28
19	A	1445	1315	0.27
20	A	1418	1291	7.56
21	A	1378	1254	1.32
22	A	1361	1239	0.45
23	A	1182	1075	26.98
24	A	1176	1070	102.28
25	A	1146	1043	13.70
26	A	1137	1035	31.84
27	A	1106	1007	2.40
28	A	1049	955	1.57
29	A	1038	945	4.05
30	A	851	774	7.87
31	A	815	742	7.77
32	A	759	691	12.41
33	A	670	610	1.97
34	A	504	458	8.95
35	A	406	370	4.79
36	A	338	308	6.45
37	A	289	263	1.35
38	A	227	207	5.27
39	A	224	204	6.58
40	A	220	200	0.49
41	A	125	114	2.87
42	A	68	61	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.593	1.384	0.546
H2	2.318	2.141	0.272
H3	0.827	1.863	1.142
H4	2.088	0.639	1.153
C5	-2.245	0.785	-0.102
H6	-2.601	0.366	-1.036
H7	-3.105	0.966	0.530
H8	-1.787	1.742	-0.313
C9	-1.284	-0.166	0.600
H10	-1.787	-1.079	0.888
H11	-0.854	0.261	1.495
C12	1.022	0.746	-0.712
H13	0.403	1.426	-1.283
S14	0.067	-0.766	-0.438
O15	0.887	-1.621	0.441
H16	1.821	0.413	-1.362

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.0833	1.0824	1.0807	3.9384	4.5971	4.7173	3.5062	3.2688	4.1969	2.8555	1.5218	2.1826	2.8146	3.0891	2.1532
H2	1.0833		1.7479	1.7569	4.7748	5.3909	5.5551	4.1655	4.2901	5.2541	3.8853	2.1438	2.5685	3.7451	4.0293	2.4304
H3	1.0824	1.7479		1.7572	3.4853	4.3287	4.0798	2.9942	2.9781	3.9446	2.3497	2.1730	2.4999	3.1603	3.5550	3.0595
H4	1.0807	1.7569	1.7572		4.5130	5.1820	5.2406	4.2873	3.5105	4.2472	2.9859	2.1506	3.0647	2.9310	2.6570	2.5398
C5	3.9384	4.7748	3.4853	4.5130		1.0835	1.0828	1.0825	1.5224	2.1596	2.1811	3.3234	2.9692	2.8037	3.9860	4.2727
H6	4.5971	5.3909	4.3287	5.1820	1.0835		1.7504	1.7549	2.1659	2.5400	3.0766	3.6575	3.1954	2.9593	4.2772	4.4345
H7	4.7173	5.5551	4.0798	5.2406	1.0828	1.7504		1.7467	2.1454	2.4599	2.5488	4.3156	3.9754	3.7415	4.7581	5.3059
H8	3.5062	4.1655	2.9942	4.2873	1.0825	1.7549	1.7467		2.1741	3.0670	2.5168	3.0070	2.4157	3.1216	4.3625	3.9855
C9	3.2688	4.2901	2.9781	3.5105	1.5224	2.1659	2.1454	2.1741		1.0823	1.0807	2.8050	2.9872	1.8060	2.6186	3.7182
H10	4.1969	5.2541	3.9446	4.2472	2.1596	2.5400	2.4599	3.0670	1.0823		1.7420	3.7123	3.9732	2.3006	2.7647	4.5065
H11	2.8555	3.8853	2.3497	2.9859	2.1811	3.0766	2.5488	2.5168	1.0807	1.7420		2.9367	3.2641	2.3744	2.7721	3.9170
C12	1.5218	2.1438	2.1730	2.1506	3.3234	3.6575	4.3156	3.0070	2.8050	3.7123	2.9367		1.0828	1.8091	2.6359	1.0827
H13	2.1826	2.5685	2.4999	3.0647	2.9692	3.1954	3.9754	2.4157	2.9872	3.9732	3.2641	1.0828		2.3733	3.5341	1.7445
S14	2.8146	3.7451	3.1603	2.9310	2.8037	2.9593	3.7415	3.1216	1.8060	2.3006	2.3744	1.8091	2.3733		1.4748	2.3068
O15	3.0891	4.0293	3.5550	2.6570	3.9860	4.2772	4.7581	4.3625	2.6186	2.7647	2.7721	2.6359	3.5341	1.4748		2.8741
H16	2.1532	2.4304	3.0595	2.5398	4.2727	4.4345	5.3059	3.9855	3.7182	4.5065	3.9170	1.0827	1.7445	2.3068	2.8741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	112.773	C1	C12	S14	115.070
C1	C12	H16	110.395	H2	C1	H3	107.623
H2	C1	H4	108.550	H2	C1	C12	109.608
H3	C1	H4	108.650	H3	C1	C12	112.009
H4	C1	C12	110.303	C5	C9	H10	110.887
C5	C9	H11	112.733	C5	C9	S14	114.506
H6	C5	H7	107.805	H6	C5	H8	108.233
H6	C5	C9	111.318	H7	C5	H8	107.549
H7	C5	C9	109.723	H8	C5	C9	112.048
C9	S14	C12	101.774	C9	S14	O15	105.459
H10	C9	H11	107.292	H10	C9	S14	102.706
H11	C9	S14	108.029	C12	S14	O15	106.327
H13	C12	S14	107.641	H13	C12	H16	107.335
S14	C12	H16	102.928

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

using model chemistry: HF/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	ESP
1	C	-0.309	-0.072
2	H	0.116	0.022
3	H	0.090	0.046
4	H	0.138	0.064
5	C	-0.317	-0.215
6	H	0.108	0.061
7	H	0.120	0.063
8	H	0.099	0.100
9	C	-0.211	-0.016
10	H	0.131	0.130
11	H	0.124	0.065
12	C	-0.213	-0.055
13	H	0.109	0.039
14	S	0.540	0.128
15	O	-0.651	-0.487
16	H	0.128	0.128

	x	y	z	Total
	-2.093	3.839	-0.959	4.476
CHELPG
AIM
ESP	-2.110	3.846	-0.961	4.491

	x	y	z
x	10.951	0.091	-0.271
y	0.091	9.854	-0.191
z	-0.271	-0.191	8.766

<r²>	222.018
(<r²>)^1/2	14.900

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

using model chemistry: HF/cc-pVTZ

States and conformations

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