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	hartrees
Energy at 0K	-631.418616
Energy at 298.15K	-631.429673
Nuclear repulsion energy	326.708796

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3060	3032	18.50
2	A	3057	3029	26.67
3	A	3048	3020	7.96
4	A	3043	3015	17.15
5	A	3039	3011	1.97
6	A	3037	3009	3.72
7	A	2998	2971	7.88
8	A	2994	2967	15.21
9	A	2974	2947	20.71
10	A	2973	2946	19.78
11	A	1456	1443	6.53
12	A	1451	1438	9.24
13	A	1448	1435	5.19
14	A	1447	1434	14.33
15	A	1414	1401	7.34
16	A	1410	1397	5.56
17	A	1360	1348	11.30
18	A	1355	1343	6.51
19	A	1252	1241	0.71
20	A	1228	1216	3.11
21	A	1208	1197	1.21
22	A	1205	1194	0.39
23	A	1048	1038	9.35
24	A	1040	1030	23.15
25	A	1028	1019	81.44
26	A	1021	1012	10.42
27	A	978	969	2.76
28	A	956	947	0.81
29	A	943	935	11.81
30	A	766	759	9.90
31	A	736	729	9.02
32	A	624	618	23.65
33	A	543	538	9.44
34	A	454	449	3.51
35	A	344	341	0.85
36	A	290	288	2.84
37	A	260	258	1.51
38	A	210	208	6.27
39	A	202	200	1.40
40	A	190	188	3.67
41	A	118	117	1.67
42	A	45	44	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	1.671	1.316	0.555
H2	2.424	2.084	0.327
H3	0.975	1.736	1.296
H4	2.177	0.450	1.009
C5	-2.326	0.718	-0.068
H6	-2.701	0.240	-0.986
H7	-3.192	0.899	0.587
H8	-1.913	1.701	-0.339
C9	-1.304	-0.161	0.642
H10	-1.748	-1.108	0.984
H11	-0.834	0.320	1.513
C12	0.956	0.870	-0.712
H13	0.222	1.593	-1.100
S14	0.067	-0.759	-0.470
O15	0.983	-1.610	0.405
H16	1.669	0.645	-1.519

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.1001	1.1000	1.1015	4.0889	4.7587	4.8810	3.7130	3.3220	4.2133	2.8605	1.5210	2.2163	2.8152	3.0094	2.1796
H2	1.1001		1.7783	1.7879	4.9589	5.6035	5.7465	4.4046	4.3635	5.2950	3.8904	2.1702	2.6698	3.7782	3.9663	2.4596
H3	1.1000	1.7783		1.7836	3.7136	4.5781	4.3090	3.3186	3.0359	3.9498	2.3069	2.1867	2.5153	3.1881	3.4622	3.0980
H4	1.1015	1.7879	1.7836		4.6384	5.2752	5.4050	4.4847	3.5533	4.2241	3.0560	2.1519	3.0948	2.8463	2.4570	2.5862
C5	4.0889	4.9589	3.7136	4.6384		1.1013	1.1008	1.1003	1.5244	2.1854	2.2097	3.3483	2.8850	2.8416	4.0735	4.2519
H6	4.7587	5.6035	4.5781	5.2752	1.1013		1.7748	1.7819	2.1830	2.5700	3.1203	3.7214	3.2234	2.9885	4.3506	4.4219
H7	4.8810	5.7465	4.3090	5.4050	1.1008	1.7748		1.7723	2.1667	2.5039	2.5986	4.3472	3.8711	3.8068	4.8741	5.3047
H8	3.7130	4.4046	3.3186	4.4847	1.1003	1.7819	1.7723		2.1917	3.1097	2.5497	3.0096	2.2683	3.1607	4.4608	3.9164
C9	3.3220	4.3635	3.0359	3.5533	1.5244	2.1830	2.1667	2.1917		1.1006	1.1001	2.8290	2.9050	1.8635	2.7168	3.7630
H10	4.2133	5.2950	3.9498	4.2241	2.1854	2.5700	2.5039	3.1097	1.1006		1.7766	3.7555	3.9397	2.3520	2.8366	4.5849
H11	2.8605	3.8904	2.3069	3.0560	2.2097	3.1203	2.5986	2.5497	1.1001	1.7766		2.9078	3.0918	2.4303	2.8727	3.9452
C12	1.5210	2.1702	2.1867	2.1519	3.3483	3.7214	4.3472	3.0096	2.8290	3.7555	2.9078		1.1009	1.8715	2.7200	1.1006
H13	2.2163	2.6698	2.5153	3.0948	2.8850	3.2234	3.8711	2.2683	2.9050	3.9397	3.0918	1.1009		2.4401	3.6196	1.7807
S14	2.8152	3.7782	3.1881	2.8463	2.8416	2.9885	3.8068	3.1607	1.8635	2.3520	2.4303	1.8715	2.4401		1.5251	2.3747
O15	3.0094	3.9663	3.4622	2.4570	4.0735	4.3506	4.8741	4.4608	2.7168	2.8366	2.8727	2.7200	3.6196	1.5251		3.0426
H16	2.1796	2.4596	3.0980	2.5862	4.2519	4.4219	5.3047	3.9164	3.7630	4.5849	3.9452	1.1006	1.7807	2.3747	3.0426

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	114.455	C1	C12	S14	111.743
C1	C12	H16	111.477	H2	C1	H3	107.855
H2	C1	H4	108.597	H2	C1	C12	110.758
H3	C1	H4	108.218	H3	C1	C12	112.083
H4	C1	C12	109.234	C5	C9	H10	111.703
C5	C9	H11	113.709	C5	C9	S14	113.637
H6	C5	H7	107.411	H6	C5	H8	108.067
H6	C5	C9	111.462	H7	C5	H8	107.257
H7	C5	C9	110.205	H8	C5	C9	112.226
C9	S14	C12	98.473	C9	S14	O15	106.161
H10	C9	H11	107.671	H10	C9	S14	101.933
H11	C9	S14	107.366	C12	S14	O15	105.960
H13	C12	S14	107.502	H13	C12	H16	107.961
S14	C12	H16	102.980

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

using model chemistry: PBEPBE/6-311G**

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	-0.344
2	H	0.136
3	H	0.125
4	H	0.160
5	C	-0.349
6	H	0.141
7	H	0.142
8	H	0.131
9	C	-0.442
10	H	0.179
11	H	0.172
12	C	-0.457
13	H	0.160
14	S	0.595
15	O	-0.526
16	H	0.178

	x	y	z	Total
	-2.075	3.318	-0.738	3.983
CHELPG
AIM
ESP

	x	y	z
x	12.109	0.078	-0.273
y	0.078	10.686	-0.181
z	-0.273	-0.181	9.275

<r²>	228.211
(<r²>)^1/2	15.107

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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