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	hartrees
Energy at 0K	-631.750804
Energy at 298.15K	-631.762246
HF Energy	-631.750804
Nuclear repulsion energy	330.706512

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3167	3017	12.52
2	A	3164	3014	12.65
3	A	3153	3004	4.64
4	A	3153	3004	32.31
5	A	3145	2996	8.57
6	A	3142	2993	3.21
7	A	3101	2954	6.36
8	A	3091	2944	12.87
9	A	3071	2925	22.62
10	A	3068	2922	22.97
11	A	1514	1442	1.74
12	A	1510	1439	10.02
13	A	1508	1437	0.68
14	A	1504	1433	15.94
15	A	1488	1418	13.77
16	A	1474	1404	7.72
17	A	1426	1358	10.42
18	A	1422	1355	6.40
19	A	1332	1268	0.41
20	A	1308	1246	2.64
21	A	1273	1213	1.97
22	A	1265	1205	0.39
23	A	1101	1048	9.64
24	A	1093	1041	114.82
25	A	1076	1025	14.77
26	A	1068	1017	25.39
27	A	1036	987	6.45
28	A	1002	954	2.96
29	A	988	941	9.50
30	A	805	767	7.62
31	A	775	739	10.00
32	A	693	661	16.49
33	A	615	586	5.58
34	A	474	452	6.28
35	A	377	359	1.90
36	A	320	304	5.14
37	A	273	260	1.41
38	A	214	204	3.59
39	A	197	188	3.93
40	A	187	178	4.47
41	A	122	116	2.03
42	A	86	82	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.560	1.416	0.560
H2	2.303	2.178	0.310
H3	0.788	1.895	1.169
H4	2.046	0.641	1.160
C5	-2.257	0.760	-0.093
H6	-2.583	0.377	-1.065
H7	-3.149	0.903	0.522
H8	-1.805	1.744	-0.244
C9	-1.306	-0.208	0.601
H10	-1.815	-1.141	0.859
H11	-0.883	0.194	1.525
C12	0.992	0.805	-0.715
H13	0.328	1.482	-1.261
S14	0.085	-0.774	-0.450
O15	0.960	-1.630	0.437
H16	1.800	0.523	-1.396

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.0932	1.0932	1.0938	3.9270	4.5693	4.7367	3.4746	3.2939	4.2448	2.8967	1.5233	2.1991	2.8273	3.1074	2.1636
H2	1.0932		1.7639	1.7751	4.7916	5.3849	5.6027	4.1671	4.3356	5.3173	3.9447	2.1566	2.6170	3.7699	4.0401	2.4292
H3	1.0932	1.7639		1.7761	3.4858	4.3191	4.1113	2.9566	3.0216	4.0113	2.4110	2.1855	2.5069	3.2000	3.6048	3.0795
H4	1.0938	1.7751	1.7761		4.4825	5.1418	5.2402	4.2439	3.5019	4.2629	2.9851	2.1565	3.0844	2.9049	2.6192	2.5700
C5	3.9270	4.7916	3.4858	4.4825		1.0946	1.0932	1.0931	1.5242	2.1710	2.1959	3.3081	2.9272	2.8219	4.0425	4.2674
H6	4.5693	5.3849	4.3191	5.1418	1.0946		1.7657	1.7737	2.1793	2.5683	3.1029	3.6171	3.1196	2.9695	4.3401	4.3973
H7	4.7367	5.6027	4.1113	5.2402	1.0932	1.7657		1.7610	2.1541	2.4637	2.5770	4.3230	3.9506	3.7704	4.8282	5.3214
H8	3.4746	4.1671	2.9566	4.2439	1.0931	1.7737	1.7610		2.1848	3.0882	2.5255	2.9871	2.3775	3.1546	4.4149	3.9761
C9	3.2939	4.3356	3.0216	3.5019	1.5242	2.1793	2.1541	2.1848		1.0937	1.0926	2.8351	2.9986	1.8322	2.6800	3.7638
H10	4.2448	5.3173	4.0113	4.2629	2.1710	2.5683	2.4637	3.0882	1.0937		1.7589	3.7613	3.9960	2.3363	2.8499	4.5744
H11	2.8967	3.9447	2.4110	2.9851	2.1959	3.1029	2.5770	2.5255	1.0926	1.7589		2.9842	3.2991	2.4028	2.8127	3.9796
C12	1.5233	2.1566	2.1855	2.1565	3.3081	3.6171	4.3230	2.9871	2.8351	3.7613	2.9842		1.0934	1.8410	2.6946	1.0938
H13	2.1991	2.6170	2.5069	3.0844	2.9272	3.1196	3.9506	2.3775	2.9986	3.9960	3.2991	1.0934		2.4096	3.6008	1.7614
S14	2.8273	3.7699	3.2000	2.9049	2.8219	2.9695	3.7704	3.1546	1.8322	2.3363	2.4028	1.8410	2.4096		1.5118	2.3496
O15	3.1074	4.0401	3.6048	2.6192	4.0425	4.3401	4.8282	4.4149	2.6800	2.8499	2.8127	2.6946	3.6008	1.5118		2.9498
H16	2.1636	2.4292	3.0795	2.5700	4.2674	4.3973	5.3214	3.9761	3.7638	4.5744	3.9796	1.0938	1.7614	2.3496	2.9498

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	113.343	C1	C12	S14	114.027
C1	C12	H16	110.451	H2	C1	H3	107.557
H2	C1	H4	108.516	H2	C1	C12	109.933
H3	C1	H4	108.603	H3	C1	C12	112.241
H4	C1	C12	109.890	C5	C9	H10	110.983
C5	C9	H11	113.070	C5	C9	S14	114.124
H6	C5	H7	107.619	H6	C5	H8	108.335
H6	C5	C9	111.587	H7	C5	H8	107.312
H7	C5	C9	109.673	H8	C5	C9	112.123
C9	S14	C12	101.036	C9	S14	O15	106.140
H10	C9	H11	107.134	H10	C9	S14	103.056
H11	C9	S14	107.786	C12	S14	O15	106.555
H13	C12	S14	107.660	H13	C12	H16	107.278
S14	C12	H16	103.418

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

using model chemistry: wB97X-D/cc-pVDZ

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	-0.518
2	H	0.171
3	H	0.155
4	H	0.210
5	C	-0.528
6	H	0.175
7	H	0.179
8	H	0.164
9	C	-0.400
10	H	0.205
11	H	0.205
12	C	-0.418
13	H	0.179
14	S	0.756
15	O	-0.740
16	H	0.205

	x	y	z	Total
	-2.642	3.630	-1.109	4.624
CHELPG
AIM
ESP

	x	y	z
x	11.457	-0.093	-0.087
y	-0.093	10.718	-0.355
z	-0.087	-0.355	9.292

<r²>	220.544
(<r²>)^1/2	14.851

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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