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	hartrees
Energy at 0K	-631.844003
Energy at 298.15K	-631.855199
Nuclear repulsion energy	326.882197

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3138	3025	17.56
2	A	3134	3022	13.72
3	A	3119	3008	11.40
4	A	3115	3004	29.12
5	A	3111	3000	9.64
6	A	3109	2998	2.54
7	A	3075	2965	5.51
8	A	3065	2955	15.54
9	A	3050	2941	24.39
10	A	3045	2936	19.26
11	A	1511	1457	3.81
12	A	1507	1453	9.39
13	A	1505	1451	1.77
14	A	1503	1449	14.20
15	A	1476	1423	8.19
16	A	1466	1413	5.46
17	A	1419	1368	6.65
18	A	1413	1362	4.83
19	A	1312	1265	0.29
20	A	1287	1241	5.75
21	A	1262	1217	1.68
22	A	1253	1208	0.69
23	A	1085	1046	10.50
24	A	1067	1029	17.37
25	A	1056	1018	10.42
26	A	1035	998	96.98
27	A	1019	983	17.76
28	A	982	947	1.89
29	A	970	935	15.99
30	A	792	764	8.75
31	A	760	733	7.43
32	A	656	633	16.60
33	A	573	553	5.76
34	A	460	444	5.28
35	A	359	346	1.39
36	A	300	289	4.21
37	A	265	256	1.31
38	A	206	198	2.67
39	A	203	196	2.67
40	A	190	183	6.28
41	A	115	111	2.91
42	A	50	48	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.619	1.388	0.553
H2	2.321	2.187	0.294
H3	0.871	1.809	1.231
H4	2.168	0.606	1.086
C5	-2.293	0.755	-0.087
H6	-2.664	0.312	-1.017
H7	-3.158	0.936	0.560
H8	-1.852	1.728	-0.323
C9	-1.305	-0.171	0.621
H10	-1.785	-1.103	0.932
H11	-0.855	0.280	1.510
C12	0.993	0.818	-0.715
H13	0.304	1.512	-1.210
S14	0.074	-0.775	-0.458
O15	0.952	-1.643	0.434
H16	1.764	0.542	-1.441

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.0950	1.0941	1.0939	4.0144	4.6871	4.7983	3.5967	3.3141	4.2352	2.8743	1.5248	2.2033	2.8440	3.1055	2.1711
H2	1.0950		1.7672	1.7753	4.8463	5.4852	5.6262	4.2438	4.3375	5.3004	3.8986	2.1581	2.6053	3.7938	4.0701	2.4559
H3	1.0941	1.7672		1.7755	3.5858	4.4487	4.1765	3.1367	3.0042	3.9528	2.3221	2.1871	2.5239	3.1885	3.5438	3.0893
H4	1.0939	1.7753	1.7755		4.6150	5.2781	5.3620	4.4057	3.5890	4.3093	3.0696	2.1611	3.0931	2.9455	2.6380	2.5599
C5	4.0144	4.8463	3.5858	4.6150		1.0953	1.0949	1.0943	1.5273	2.1791	2.2007	3.3458	2.9296	2.8426	4.0685	4.2821
H6	4.6871	5.4852	4.4487	5.2781	1.0953		1.7666	1.7734	2.1826	2.5645	3.1083	3.7039	3.2075	2.9983	4.3597	4.4538
H7	4.7983	5.6262	4.1765	5.3620	1.0949	1.7666		1.7641	2.1588	2.4862	2.5762	4.3435	3.9311	3.7957	4.8538	5.3274
H8	3.5967	4.2438	3.1367	4.4057	1.0943	1.7734	1.7641		2.1899	3.0980	2.5402	3.0125	2.3421	3.1614	4.4502	3.9665
C9	3.3141	4.3375	3.0042	3.5890	1.5273	2.1826	2.1588	2.1899		1.0943	1.0937	2.8359	2.9622	1.8524	2.7017	3.7651
H10	4.2352	5.3004	3.9528	4.3093	2.1791	2.5645	2.4862	3.0980	1.0943		1.7645	3.7579	3.9744	2.3443	2.8340	4.5751
H11	2.8743	3.8986	2.3221	3.0696	2.2007	3.1083	2.5762	2.5402	1.0937	1.7645		2.9416	3.2032	2.4185	2.8498	3.9538
C12	1.5248	2.1581	2.1871	2.1611	3.3458	3.7039	4.3435	3.0125	2.8359	3.7579	2.9416		1.0953	1.8574	2.7170	1.0947
H13	2.2033	2.6053	2.5239	3.0931	2.9296	3.2075	3.9311	2.3421	2.9622	3.9744	3.2032	1.0953		2.4185	3.6164	1.7675
S14	2.8440	3.7938	3.1885	2.9455	2.8426	2.9983	3.7957	3.1614	1.8524	2.3443	2.4185	1.8574	2.4185		1.5236	2.3570
O15	3.1055	4.0701	3.5438	2.6380	4.0685	4.3597	4.8538	4.4502	2.7017	2.8340	2.8498	2.7170	3.6164	1.5236		2.9914
H16	2.1711	2.4559	3.0893	2.5599	4.2821	4.4538	5.3274	3.9665	3.7651	4.5751	3.9538	1.0947	1.7675	2.3570	2.9914

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	113.460	C1	C12	S14	114.106
C1	C12	H16	110.892	H2	C1	H3	107.660
H2	C1	H4	108.400	H2	C1	C12	109.839
H3	C1	H4	108.477	H3	C1	C12	112.212
H4	C1	C12	110.143	C5	C9	H10	111.376
C5	C9	H11	113.159	C5	C9	S14	114.163
H6	C5	H7	107.526	H6	C5	H8	108.178
H6	C5	C9	111.589	H7	C5	H8	107.379
H7	C5	C9	109.723	H8	C5	C9	112.245
C9	S14	C12	99.714	C9	S14	O15	105.896
H10	C9	H11	107.503	H10	C9	S14	102.349
H11	C9	S14	107.548	C12	S14	O15	106.533
H13	C12	S14	107.148	H13	C12	H16	107.625
S14	C12	H16	102.894

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

using model chemistry: B3LYP/6-31+G**

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	-0.509	-0.083
2	H	0.157	0.021
3	H	0.146	0.050
4	H	0.201	0.065
5	C	-0.501	-0.214
6	H	0.164	0.062
7	H	0.166	0.067
8	H	0.152	0.096
9	C	-0.346	-0.027
10	H	0.191	0.126
11	H	0.187	0.057
12	C	-0.353	0.003
13	H	0.164	0.017
14	S	0.711	0.144
15	O	-0.719	-0.483
16	H	0.188	0.101

	x	y	z	Total
	-2.240	3.810	-0.960	4.523
CHELPG
AIM
ESP	-2.252	3.803	-0.972	4.525

	x	y	z
x	12.036	-0.094	-0.179
y	-0.094	11.072	-0.322
z	-0.179	-0.322	9.612

<r²>	228.457
(<r²>)^1/2	15.115

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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