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	hartrees
Energy at 0K	-631.833920
Energy at 298.15K	-631.845428
HF Energy	-631.833920
Nuclear repulsion energy	330.538049

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3160	3018	10.81
2	A	3154	3012	14.41
3	A	3143	3001	9.17
4	A	3143	3001	24.72
5	A	3135	2994	6.40
6	A	3131	2990	5.45
7	A	3098	2959	4.91
8	A	3086	2948	11.96
9	A	3066	2928	18.94
10	A	3062	2924	18.84
11	A	1523	1455	4.17
12	A	1511	1443	2.16
13	A	1507	1439	6.46
14	A	1501	1433	14.60
15	A	1488	1421	12.42
16	A	1466	1400	7.96
17	A	1427	1363	10.45
18	A	1421	1357	5.77
19	A	1328	1268	0.29
20	A	1305	1246	2.93
21	A	1275	1217	1.60
22	A	1267	1210	0.40
23	A	1102	1052	6.78
24	A	1084	1035	57.53
25	A	1072	1024	22.97
26	A	1064	1017	58.32
27	A	1037	991	10.78
28	A	1000	955	3.11
29	A	986	942	9.65
30	A	807	771	7.93
31	A	772	738	9.06
32	A	684	653	15.83
33	A	606	579	5.70
34	A	472	451	6.60
35	A	375	358	2.23
36	A	327	313	4.48
37	A	303	290	1.91
38	A	214	205	3.07
39	A	209	200	5.73
40	A	195	186	4.01
41	A	120	115	2.32
42	A	87	83	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.532	1.429	0.561
H2	2.268	2.197	0.322
H3	0.749	1.896	1.158
H4	2.017	0.660	1.165
C5	-2.258	0.743	-0.094
H6	-2.579	0.355	-1.063
H7	-3.149	0.886	0.518
H8	-1.810	1.725	-0.250
C9	-1.303	-0.215	0.600
H10	-1.804	-1.148	0.860
H11	-0.882	0.193	1.519
C12	0.988	0.813	-0.716
H13	0.325	1.479	-1.270
S14	0.093	-0.777	-0.452
O15	0.978	-1.621	0.443
H16	1.803	0.535	-1.386

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.0905	1.0904	1.0911	3.9068	4.5488	4.7130	3.4515	3.2775	4.2263	2.8764	1.5189	2.1935	2.8221	3.1021	2.1594
H2	1.0905		1.7602	1.7711	4.7720	5.3673	5.5774	4.1448	4.3185	5.2977	3.9210	2.1524	2.6127	3.7655	4.0322	2.4285
H3	1.0904	1.7602		1.7709	3.4551	4.2876	4.0776	2.9255	2.9965	3.9844	2.3858	2.1782	2.4998	3.1890	3.5966	3.0721
H4	1.0911	1.7711	1.7709		4.4566	5.1161	5.2110	4.2160	3.4791	4.2379	2.9572	2.1496	3.0756	2.8948	2.6082	2.5625
C5	3.9068	4.7720	3.4551	4.4566		1.0919	1.0906	1.0903	1.5201	2.1661	2.1901	3.3055	2.9315	2.8217	4.0429	4.2663
H6	4.5488	5.3673	4.2876	5.1161	1.0919		1.7620	1.7687	2.1721	2.5607	3.0935	3.6129	3.1207	2.9651	4.3384	4.3975
H7	4.7130	5.5774	4.0776	5.2110	1.0906	1.7620		1.7573	2.1507	2.4620	2.5734	4.3179	3.9518	3.7700	4.8291	5.3170
H8	3.4515	4.1448	2.9255	4.2160	1.0903	1.7687	1.7573		2.1774	3.0798	2.5172	2.9789	2.3782	3.1491	4.4094	3.9695
C9	3.2775	4.3185	2.9965	3.4791	1.5201	2.1721	2.1507	2.1774		1.0907	1.0894	2.8355	3.0027	1.8359	2.6841	3.7621
H10	4.2263	5.2977	3.9844	4.2379	2.1661	2.5607	2.4620	3.0798	1.0907		1.7554	3.7590	3.9965	2.3360	2.8526	4.5703
H11	2.8764	3.9210	2.3858	2.9572	2.1901	3.0935	2.5734	2.5172	1.0894	1.7554		2.9795	3.2994	2.4025	2.8114	3.9700
C12	1.5189	2.1524	2.1782	2.1496	3.3055	3.6129	4.3179	2.9789	2.8355	3.7590	2.9795		1.0903	1.8443	2.6965	1.0909
H13	2.1935	2.6127	2.4998	3.0756	2.9315	3.1207	3.9518	2.3782	3.0027	3.9965	3.2994	1.0903		2.4110	3.6014	1.7579
S14	2.8221	3.7655	3.1890	2.8948	2.8217	2.9651	3.7700	3.1491	1.8359	2.3360	2.4025	1.8443	2.4110		1.5154	2.3491
O15	3.1021	4.0322	3.5966	2.6082	4.0429	4.3384	4.8291	4.4094	2.6841	2.8526	2.8114	2.6965	3.6014	1.5154		2.9448
H16	2.1594	2.4285	3.0721	2.5625	4.2663	4.3975	5.3170	3.9695	3.7621	4.5703	3.9700	1.0909	1.7579	2.3491	2.9448

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	113.409	C1	C12	S14	113.746
C1	C12	H16	110.600	H2	C1	H3	107.631
H2	C1	H4	108.551	H2	C1	C12	110.065
H3	C1	H4	108.540	H3	C1	C12	112.147
H4	C1	C12	109.812	C5	C9	H10	111.066
C5	C9	H11	113.098	C5	C9	S14	114.115
H6	C5	H7	107.677	H6	C5	H8	108.296
H6	C5	C9	111.478	H7	C5	H8	107.367
H7	C5	C9	109.845	H8	C5	C9	111.997
C9	S14	C12	100.791	C9	S14	O15	106.035
H10	C9	H11	107.258	H10	C9	S14	102.933
H11	C9	S14	107.677	C12	S14	O15	106.346
H13	C12	S14	107.703	H13	C12	H16	107.408
S14	C12	H16	103.317

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

using model chemistry: wB97X-D/TZVP

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	-0.412
2	H	0.139
3	H	0.121
4	H	0.180
5	C	-0.412
6	H	0.142
7	H	0.146
8	H	0.132
9	C	-0.343
10	H	0.169
11	H	0.182
12	C	-0.343
13	H	0.151
14	S	0.537
15	O	-0.558
16	H	0.169

	x	y	z	Total
	-2.609	3.528	-1.122	4.529
CHELPG
AIM
ESP

	x	y	z
x	11.455	0.005	-0.170
y	0.005	10.542	-0.348
z	-0.170	-0.348	9.115

<r²>	220.517
(<r²>)^1/2	14.850

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

using model chemistry: wB97X-D/TZVP

States and conformations

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