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	hartrees
Energy at 0K	-629.656311
Energy at 298.15K	-629.668130
Nuclear repulsion energy	333.175030

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3278	2969	16.56
2	A	3269	2960	17.86
3	A	3251	2944	6.83
4	A	3248	2941	63.45
5	A	3242	2936	11.34
6	A	3236	2930	4.91
7	A	3209	2906	3.86
8	A	3199	2897	14.36
9	A	3181	2881	27.42
10	A	3177	2876	20.53
11	A	1626	1473	1.98
12	A	1621	1468	5.27
13	A	1618	1465	2.08
14	A	1615	1462	8.01
15	A	1594	1444	5.52
16	A	1581	1432	3.22
17	A	1537	1392	2.23
18	A	1529	1385	2.13
19	A	1444	1307	0.48
20	A	1416	1282	7.63
21	A	1374	1244	1.21
22	A	1357	1229	0.43
23	A	1191	1078	115.45
24	A	1177	1065	29.07
25	A	1145	1037	10.84
26	A	1135	1028	16.06
27	A	1102	998	1.72
28	A	1048	949	1.64
29	A	1035	938	3.33
30	A	849	769	8.41
31	A	812	735	8.52
32	A	762	690	13.06
33	A	675	612	2.12
34	A	507	459	8.37
35	A	406	367	3.96
36	A	339	307	5.38
37	A	292	265	1.43
38	A	231	209	4.02
39	A	223	202	2.69
40	A	222	201	5.00
41	A	128	116	2.51
42	A	69	62	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.577	1.392	0.547
H2	2.302	2.152	0.275
H3	0.810	1.868	1.148
H4	2.071	0.639	1.148
C5	-2.244	0.774	-0.099
H6	-2.586	0.368	-1.046
H7	-3.114	0.938	0.527
H8	-1.790	1.741	-0.289
C9	-1.281	-0.182	0.598
H10	-1.786	-1.101	0.877
H11	-0.857	0.237	1.502
C12	1.001	0.756	-0.714
H13	0.369	1.434	-1.277
S14	0.075	-0.770	-0.436
O15	0.907	-1.604	0.438
H16	1.802	0.439	-1.374

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.0853	1.0846	1.0828	3.9234	4.5733	4.7129	3.4864	3.2627	4.1986	2.8579	1.5251	2.1881	2.8092	3.0717	2.1555
H2	1.0853		1.7516	1.7618	4.7647	5.3689	5.5566	4.1513	4.2883	5.2586	3.8923	2.1497	2.5814	3.7417	4.0099	2.4293
H3	1.0846	1.7516		1.7612	3.4749	4.3123	4.0805	2.9729	2.9797	3.9531	2.3590	2.1773	2.5025	3.1635	3.5457	3.0633
H4	1.0828	1.7618	1.7612		4.4931	5.1553	5.2308	4.2644	3.4943	4.2396	2.9762	2.1509	3.0678	2.9114	2.6250	2.5441
C5	3.9234	4.7647	3.4749	4.4931		1.0856	1.0848	1.0845	1.5259	2.1627	2.1851	3.3024	2.9407	2.8062	3.9838	4.2550
H6	4.5733	5.3689	4.3123	5.1553	1.0856		1.7540	1.7584	2.1703	2.5485	3.0821	3.6235	3.1500	2.9583	4.2772	4.4014
H7	4.7129	5.5566	4.0805	5.2308	1.0848	1.7540		1.7502	2.1501	2.4585	2.5570	4.3022	3.9538	3.7440	4.7584	5.2946
H8	3.4864	4.1513	2.9729	4.2644	1.0845	1.7584	1.7502		2.1783	3.0714	2.5176	2.9903	2.3942	3.1313	4.3579	3.9718
C9	3.2627	4.2883	2.9797	3.4943	1.5259	2.1703	2.1501	2.1783		1.0846	1.0829	2.7942	2.9748	1.8036	2.6140	3.7120
H10	4.1986	5.2586	3.9531	4.2396	2.1627	2.5485	2.4585	3.0714	1.0846		1.7446	3.7073	3.9632	2.3016	2.7745	4.5069
H11	2.8579	3.8923	2.3590	2.9762	2.1851	3.0821	2.5570	2.5176	1.0829	1.7446		2.9379	3.2646	2.3745	2.7630	3.9219
C12	1.5251	2.1497	2.1773	2.1509	3.3024	3.6235	4.3022	2.9903	2.7942	3.7073	2.9379		1.0848	1.8059	2.6276	1.0849
H13	2.1881	2.5814	2.5025	3.0678	2.9407	3.1500	3.9538	2.3942	2.9748	3.9632	3.2646	1.0848		2.3769	3.5299	1.7473
S14	2.8092	3.7417	3.1635	2.9114	2.8062	2.9583	3.7440	3.1313	1.8036	2.3016	2.3745	1.8059	2.3769		1.4667	2.3073
O15	3.0717	4.0099	3.5457	2.6250	3.9838	4.2772	4.7584	4.3579	2.6140	2.7745	2.7630	2.6276	3.5299	1.4667		2.8738
H16	2.1555	2.4293	3.0633	2.5441	4.2550	4.4014	5.2946	3.9718	3.7120	4.5069	3.9219	1.0849	1.7473	2.3073	2.8738

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	112.856	C1	C12	S14	114.737
C1	C12	H16	110.211	H2	C1	H3	107.661
H2	C1	H4	108.705	H2	C1	C12	109.732
H3	C1	H4	108.698	H3	C1	C12	111.987
H4	C1	C12	109.974	C5	C9	H10	110.755
C5	C9	H11	112.670	C5	C9	S14	114.627
H6	C5	H7	107.827	H6	C5	H8	108.246
H6	C5	C9	111.294	H7	C5	H8	107.567
H7	C5	C9	109.733	H8	C5	C9	112.012
C9	S14	C12	101.454	C9	S14	O15	105.671
H10	C9	H11	107.198	H10	C9	S14	102.821
H11	C9	S14	108.087	C12	S14	O15	106.356
H13	C12	S14	108.020	H13	C12	H16	107.278
S14	C12	H16	103.060

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

using model chemistry: HF/6-31G(2df,p)

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	-0.435
2	H	0.147
3	H	0.136
4	H	0.185
5	C	-0.446
6	H	0.155
7	H	0.156
8	H	0.144
9	C	-0.331
10	H	0.172
11	H	0.166
12	C	-0.341
13	H	0.151
14	S	0.552
15	O	-0.581
16	H	0.171

	x	y	z	Total
	-2.008	3.581	-0.857	4.194
CHELPG
AIM
ESP

	x	y	z
x	10.213	0.114	-0.322
y	0.114	9.213	-0.176
z	-0.322	-0.176	8.067

<r²>	220.964
(<r²>)^1/2	14.865

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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