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	hartrees
Energy at 0K	-631.720114
Energy at 298.15K	-631.731560
Nuclear repulsion energy	332.044349

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3176	3015	15.40
2	A	3171	3010	8.01
3	A	3165	3005	33.60
4	A	3163	3003	11.79
5	A	3155	2995	3.93
6	A	3150	2990	1.34
7	A	3109	2952	5.83
8	A	3103	2945	12.57
9	A	3083	2927	13.71
10	A	3083	2927	20.73
11	A	1536	1458	1.47
12	A	1533	1455	7.14
13	A	1526	1449	3.42
14	A	1525	1448	14.81
15	A	1505	1429	10.59
16	A	1482	1407	6.23
17	A	1436	1364	5.36
18	A	1427	1355	9.04
19	A	1328	1261	0.54
20	A	1303	1237	2.82
21	A	1276	1211	1.89
22	A	1264	1200	0.51
23	A	1121	1064	106.11
24	A	1104	1048	18.86
25	A	1086	1031	6.55
26	A	1074	1019	3.13
27	A	1032	980	3.03
28	A	1005	954	2.02
29	A	990	939	6.54
30	A	807	766	9.59
31	A	768	729	10.89
32	A	693	657	19.39
33	A	615	584	7.25
34	A	473	449	5.12
35	A	367	349	1.47
36	A	309	294	3.91
37	A	295	280	0.46
38	A	222	210	0.45
39	A	203	193	5.27
40	A	189	179	5.83
41	A	132	126	2.69
42	A	92	87	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	1.328	1.535	0.558
H2	2.007	2.363	0.344
H3	0.486	1.934	1.128
H4	1.856	0.806	1.179
C5	-2.238	0.618	-0.095
H6	-2.514	0.246	-1.085
H7	-3.155	0.697	0.494
H8	-1.834	1.626	-0.210
C9	-1.254	-0.310	0.593
H10	-1.718	-1.265	0.849
H11	-0.843	0.108	1.515
C12	0.879	0.867	-0.726
H13	0.156	1.455	-1.298
S14	0.163	-0.794	-0.449
O15	1.117	-1.524	0.458
H16	1.732	0.667	-1.379

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.0922	1.0926	1.0929	3.7392	4.3731	4.5605	3.2553	3.1734	4.1475	2.7685	1.5147	2.1961	2.7922	3.0673	2.1606
H2	1.0922		1.7643	1.7728	4.6104	5.1928	5.4256	3.9500	4.2237	5.2243	3.8182	2.1570	2.6351	3.7414	3.9890	2.4334
H3	1.0926	1.7643		1.7752	3.2625	4.0923	3.8964	2.6955	2.8891	3.8947	2.2912	2.1743	2.4942	3.1678	3.5782	3.0729
H4	1.0929	1.7728	1.7752		4.2912	4.9536	5.0581	4.0269	3.3556	4.1438	2.8078	2.1412	3.0729	2.8424	2.5487	2.5647
C5	3.7392	4.6104	3.2625	4.2912		1.0936	1.0923	1.0923	1.5169	2.1698	2.1903	3.1898	2.8072	2.8076	4.0179	4.1723
H6	4.3731	5.1928	4.0923	4.9536	1.0936		1.7627	1.7702	2.1713	2.5811	3.0944	3.4684	2.9393	2.9419	4.3241	4.2769
H7	4.5605	5.4256	3.8964	5.0581	1.0923	1.7627		1.7612	2.1530	2.4582	2.5950	4.2172	3.8401	3.7575	4.8142	5.2329
H8	3.2553	3.9500	2.6955	4.0269	1.0923	1.7702	1.7612		2.1747	3.0818	2.5028	2.8640	2.2747	3.1471	4.3675	3.8732
C9	3.1734	4.2237	2.8891	3.3556	1.5169	2.1713	2.1530	2.1747		1.0927	1.0926	2.7703	2.9462	1.8246	2.6669	3.7091
H10	4.1475	5.2243	3.8947	4.1438	2.1698	2.5811	2.4582	3.0818	1.0927		1.7592	3.7110	3.9400	2.3333	2.8729	4.5384
H11	2.7685	3.8182	2.2912	2.8078	2.1903	3.0944	2.5950	2.5028	1.0926	1.7592		2.9262	3.2751	2.3843	2.7605	3.9137
C12	1.5147	2.1570	2.1743	2.1412	3.1898	3.4684	4.2172	2.8640	2.7703	3.7110	2.9262		1.0932	1.8305	2.6785	1.0929
H13	2.1961	2.6351	2.4942	3.0729	2.8072	2.9393	3.8401	2.2747	2.9462	3.9400	3.2751	1.0932		2.4043	3.5886	1.7635
S14	2.7922	3.7414	3.1678	2.8424	2.8076	2.9419	3.7575	3.1471	1.8246	2.3333	2.3843	1.8305	2.4043		1.5048	2.3368
O15	3.0673	3.9890	3.5782	2.5487	4.0179	4.3241	4.8142	4.3675	2.6669	2.8729	2.7605	2.6785	3.5886	1.5048		2.9241
H16	2.1606	2.4334	3.0729	2.5647	4.1723	4.2769	5.2329	3.8732	3.7091	4.5384	3.9137	1.0929	1.7635	2.3368	2.9241

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	113.741	C1	C12	S14	112.827
C1	C12	H16	110.870	H2	C1	H3	107.713
H2	C1	H4	108.455	H2	C1	C12	110.627
H3	C1	H4	108.633	H3	C1	C12	111.989
H4	C1	C12	109.334	C5	C9	H10	111.469
C5	C9	H11	113.141	C5	C9	S14	114.015
H6	C5	H7	107.491	H6	C5	H8	108.154
H6	C5	C9	111.530	H7	C5	H8	107.449
H7	C5	C9	110.146	H8	C5	C9	111.881
C9	S14	C12	98.566	C9	S14	O15	106.061
H10	C9	H11	107.227	H10	C9	S14	103.361
H11	C9	S14	106.941	C12	S14	O15	106.445
H13	C12	S14	107.972	H13	C12	H16	107.550
S14	C12	H16	103.229

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

using model chemistry: B1B95/6-31G*

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	-0.511
2	H	0.181
3	H	0.166
4	H	0.215
5	C	-0.520
6	H	0.185
7	H	0.188
8	H	0.176
9	C	-0.508
10	H	0.213
11	H	0.212
12	C	-0.512
13	H	0.190
14	S	0.765
15	O	-0.651
16	H	0.212

	x	y	z	Total
	-2.370	3.155	-0.914	4.050
CHELPG
AIM
ESP

	x	y	z
x	10.389	0.051	-0.239
y	0.051	9.468	-0.290
z	-0.239	-0.290	8.019

<r²>	218.156
(<r²>)^1/2	14.770

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

using model chemistry: B1B95/6-31G*

States and conformations

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