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	hartrees
Energy at 0K	-626.886056
Energy at 298.15K	-626.897410
HF Energy	-626.323055
Nuclear repulsion energy	319.827170

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3214	3068	8.25
2	A	3197	3051	6.84
3	A	3177	3033	12.99
4	A	3164	3020	8.91
5	A	3160	3016	13.48
6	A	3141	2998	4.52
7	A	3136	2993	13.32
8	A	3129	2986	1.15
9	A	3090	2949	11.78
10	A	3018	2881	25.79
11	A	1625	1551	12.28
12	A	1602	1529	14.63
13	A	1600	1527	6.97
14	A	1597	1525	11.99
15	A	1558	1487	4.52
16	A	1547	1477	6.51
17	A	1512	1443	30.57
18	A	1500	1432	4.31
19	A	1336	1276	1.96
20	A	1325	1264	1.26
21	A	1319	1259	2.40
22	A	1300	1241	4.24
23	A	1117	1066	14.04
24	A	1092	1043	6.91
25	A	1083	1034	8.51
26	A	1056	1008	0.68
27	A	999	953	0.94
28	A	994	949	2.18
29	A	924	882	79.32
30	A	838	800	8.00
31	A	802	765	5.07
32	A	613	585	18.48
33	A	517	494	6.95
34	A	484	462	5.13
35	A	338	323	0.78
36	A	297	284	13.35
37	A	279	266	1.38
38	A	248	237	3.98
39	A	212	203	1.71
40	A	173	165	3.70
41	A	121	115	2.65
42	A	91	87	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	-1.891	-1.108	0.540
H2	-2.779	-1.693	0.291
H3	-1.421	-1.539	1.429
H4	-2.175	-0.066	0.764
C5	2.453	-0.617	-0.034
H6	2.884	0.034	-0.802
H7	3.248	-0.904	0.662
H8	2.083	-1.526	-0.519
C9	1.330	0.108	0.723
H10	1.676	1.035	1.187
H11	0.851	-0.517	1.481
C12	-0.907	-1.055	-0.634
H13	-0.125	-1.815	-0.626
S14	-0.015	0.685	-0.515
O15	-1.064	1.637	0.301
H16	-1.412	-1.036	-1.602

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.0929	1.0943	1.1030	4.4092	5.0894	5.1444	4.1339	3.4474	4.2111	2.9578	1.5322	2.2311	2.8007	2.8767	2.1962
H2	1.0929		1.7787	1.7992	5.3521	6.0210	6.0903	4.9325	4.5076	5.3009	3.9969	2.1835	2.8112	3.7347	3.7465	2.4266
H3	1.0943	1.7787		1.7836	4.2431	5.0978	4.7744	4.0097	3.2832	4.0346	2.4915	2.1806	2.4458	3.2713	3.3894	3.0730
H4	1.1030	1.7992	1.7836		4.7292	5.2970	5.4890	4.6813	3.5100	4.0283	3.1422	2.1308	3.0323	2.6202	2.0858	2.6688
C5	4.4092	5.3521	4.2431	4.7292		1.0948	1.0951	1.0950	1.5365	2.1962	2.2080	3.4417	2.9038	2.8316	4.1906	4.1919
H6	5.0894	6.0210	5.0978	5.2970	1.0948		1.7766	1.7765	2.1786	2.5329	3.1065	3.9482	3.5358	2.9850	4.4010	4.4986
H7	5.1444	6.0903	4.7744	5.4890	1.0951	1.7766		1.7716	2.1697	2.5509	2.5633	4.3555	3.7236	3.8156	5.0181	5.1825
H8	4.1339	4.9325	4.0097	4.6813	1.0950	1.7765	1.7716		2.1865	3.1042	2.5572	3.0296	2.2295	3.0483	4.5367	3.6916
C9	3.4474	4.5076	3.2832	3.5100	1.5365	2.1786	2.1697	2.1865		1.0929	1.0928	2.8636	2.7629	1.9170	2.8718	3.7727
H10	4.2111	5.3009	4.0346	4.0283	2.1962	2.5329	2.5509	3.1042	1.0929		1.7822	3.7893	3.8278	2.4246	2.9421	4.6480
H11	2.9578	3.9969	2.4915	3.1422	2.2080	3.1065	2.5633	2.5572	1.0928	1.7822		2.8022	2.6601	2.4850	3.1137	3.8592
C12	1.5322	2.1835	2.1806	2.1308	3.4417	3.9482	4.3555	3.0296	2.8636	3.7893	2.8022		1.0904	1.9592	2.8541	1.0920
H13	2.2311	2.8112	2.4458	3.0323	2.9038	3.5358	3.7236	2.2295	2.7629	3.8278	2.6601	1.0904		2.5045	3.6953	1.7930
S14	2.8007	3.7347	3.2713	2.6202	2.8316	2.9850	3.8156	3.0483	1.9170	2.4246	2.4850	1.9592	2.5045		1.6343	2.4688
O15	2.8767	3.7465	3.3894	2.0858	4.1906	4.4010	5.0181	4.5367	2.8718	2.9421	3.1137	2.8541	3.6953	1.6343		3.2997
H16	2.1962	2.4266	3.0730	2.6688	4.1919	4.4986	5.1825	3.6916	3.7727	4.6480	3.8592	1.0920	1.7930	2.4688	3.2997

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	115.548	C1	C12	S14	106.032
C1	C12	H16	112.551	H2	C1	H3	108.822
H2	C1	H4	110.029	H2	C1	C12	111.470
H3	C1	H4	108.531	H3	C1	C12	111.152
H4	C1	C12	106.783	C5	C9	H10	112.187
C5	C9	H11	113.157	C5	C9	S14	109.665
H6	C5	H7	108.443	H6	C5	H8	108.444
H6	C5	C9	110.662	H7	C5	H8	107.980
H7	C5	C9	109.938	H8	C5	C9	111.283
C9	S14	C12	95.247	C9	S14	O15	107.664
H10	C9	H11	109.250	H10	C9	S14	103.940
H11	C9	S14	108.169	C12	S14	O15	104.810
H13	C12	S14	106.941	H13	C12	H16	110.477
S14	C12	H16	104.402

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

using model chemistry: MP2/3-21G

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	-0.581	-0.133
2	H	0.199	0.041
3	H	0.183	0.049
4	H	0.240	0.075
5	C	-0.562	-0.313
6	H	0.205	0.091
7	H	0.213	0.101
8	H	0.193	0.115
9	C	-0.668	-0.075
10	H	0.241	0.121
11	H	0.235	0.092
12	C	-0.649	-0.087
13	H	0.217	0.047
14	S	0.935	0.211
15	O	-0.626	-0.439
16	H	0.228	0.104

	x	y	z	Total
	2.575	-3.244	-0.674	4.196
CHELPG
AIM
ESP	2.582	-3.259	-0.686	4.214

	x	y	z
x	10.649	0.041	0.474
y	0.041	9.136	0.318
z	0.474	0.318	7.388

<r²>	237.448
(<r²>)^1/2	15.409

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

using model chemistry: MP2/3-21G

States and conformations

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