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	hartrees
Energy at 0K	-629.749773
Energy at 298.15K	-629.761559
HF Energy	-629.749773
Nuclear repulsion energy	332.541055

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3262	2950	20.61
2	A	3256	2946	16.62
3	A	3236	2928	5.16
4	A	3231	2923	62.71
5	A	3226	2918	12.96
6	A	3221	2914	8.30
7	A	3202	2897	2.18
8	A	3192	2887	13.58
9	A	3172	2869	29.26
10	A	3168	2866	21.36
11	A	1625	1470	2.14
12	A	1620	1465	5.53
13	A	1617	1463	2.09
14	A	1615	1461	8.95
15	A	1595	1443	6.77
16	A	1582	1431	4.53
17	A	1539	1392	2.67
18	A	1533	1386	1.93
19	A	1445	1307	0.33
20	A	1418	1283	8.18
21	A	1378	1247	1.36
22	A	1362	1232	0.52
23	A	1180	1068	6.67
24	A	1170	1059	113.70
25	A	1145	1036	15.84
26	A	1135	1026	49.53
27	A	1107	1001	3.35
28	A	1049	949	1.72
29	A	1038	939	4.93
30	A	850	769	7.82
31	A	815	737	7.70
32	A	758	686	10.48
33	A	668	605	1.58
34	A	502	454	8.91
35	A	406	367	4.80
36	A	338	306	6.31
37	A	288	261	1.51
38	A	226	205	4.09
39	A	223	202	3.24
40	A	220	199	4.39
41	A	125	113	3.03
42	A	70	63	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.578	1.401	0.546
H2	2.290	2.168	0.267
H3	0.801	1.873	1.133
H4	2.084	0.672	1.163
C5	-2.237	0.788	-0.106
H6	-2.590	0.377	-1.044
H7	-3.100	0.970	0.522
H8	-1.771	1.744	-0.307
C9	-1.286	-0.173	0.597
H10	-1.796	-1.086	0.874
H11	-0.861	0.246	1.498
C12	1.024	0.743	-0.710
H13	0.407	1.413	-1.294
S14	0.070	-0.770	-0.436
O15	0.889	-1.628	0.443
H16	1.831	0.407	-1.349

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.0833	1.0823	1.0807	3.9181	4.5766	4.6976	3.4734	3.2686	4.2044	2.8615	1.5217	2.1812	2.8193	3.1079	2.1541
H2	1.0833		1.7477	1.7561	4.7472	5.3610	5.5274	4.1240	4.2872	5.2588	3.8909	2.1419	2.5602	3.7487	4.0502	2.4334
H3	1.0823	1.7477		1.7573	3.4553	4.2981	4.0503	2.9510	2.9716	3.9458	2.3545	2.1729	2.5015	3.1590	3.5695	3.0605
H4	1.0807	1.7561	1.7573		4.5041	5.1767	5.2313	4.2629	3.5201	4.2692	2.9937	2.1528	3.0658	2.9478	2.6899	2.5384
C5	3.9181	4.7472	3.4553	4.5041		1.0833	1.0827	1.0823	1.5227	2.1599	2.1811	3.3163	2.9649	2.8025	3.9883	4.2699
H6	4.5766	5.3610	4.2981	5.1767	1.0833		1.7502	1.7551	2.1663	2.5395	3.0767	3.6476	3.1804	2.9595	4.2818	4.4310
H7	4.6976	5.5274	4.0503	5.2313	1.0827	1.7502		1.7467	2.1447	2.4601	2.5476	4.3097	3.9736	3.7404	4.7610	5.3033
H8	3.4734	4.1240	2.9510	4.2629	1.0823	1.7551	1.7467		2.1740	3.0669	2.5164	2.9964	2.4141	3.1185	4.3603	3.9808
C9	3.2686	4.2872	2.9716	3.5201	1.5227	2.1663	2.1447	2.1740		1.0821	1.0806	2.8075	2.9928	1.8062	2.6219	3.7199
H10	4.2044	5.2588	3.9458	4.2692	2.1599	2.5395	2.4601	3.0669	1.0821		1.7428	3.7154	3.9747	2.3016	2.7728	4.5080
H11	2.8615	3.8909	2.3545	2.9937	2.1811	3.0767	2.5476	2.5164	1.0806	1.7428		2.9445	3.2807	2.3737	2.7719	3.9205
C12	1.5217	2.1419	2.1729	2.1528	3.3163	3.6476	4.3097	2.9964	2.8075	3.7154	2.9445		1.0827	1.8089	2.6395	1.0825
H13	2.1812	2.5602	2.5015	3.0658	2.9649	3.1804	3.9736	2.4141	2.9928	3.9747	3.2807	1.0827		2.3693	3.5353	1.7442
S14	2.8193	3.7487	3.1590	2.9478	2.8025	2.9595	3.7404	3.1185	1.8062	2.3016	2.3737	1.8089	2.3693		1.4767	2.3061
O15	3.1079	4.0502	3.5695	2.6899	3.9883	4.2818	4.7610	4.3603	2.6219	2.7728	2.7719	2.6395	3.5353	1.4767		2.8704
H16	2.1541	2.4334	3.0605	2.5384	4.2699	4.4310	5.3033	3.9808	3.7199	4.5080	3.9205	1.0825	1.7442	2.3061	2.8704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	112.662	C1	C12	S14	115.393
C1	C12	H16	110.478	H2	C1	H3	107.619
H2	C1	H4	108.487	H2	C1	C12	109.463
H3	C1	H4	108.676	H3	C1	C12	112.011
H4	C1	C12	110.480	C5	C9	H10	110.905
C5	C9	H11	112.724	C5	C9	S14	114.411
H6	C5	H7	107.811	H6	C5	H8	108.277
H6	C5	C9	111.340	H7	C5	H8	107.566
H7	C5	C9	109.652	H8	C5	C9	112.031
C9	S14	C12	101.904	C9	S14	O15	105.568
H10	C9	H11	107.384	H10	C9	S14	102.771
H11	C9	S14	107.975	C12	S14	O15	106.468
H13	C12	S14	107.372	H13	C12	H16	107.326
S14	C12	H16	102.896

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

using model chemistry: HF/daug-cc-pVTZ

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	-1.339
2	H	0.226
3	H	0.414
4	H	0.383
5	C	-1.206
6	H	0.451
7	H	0.288
8	H	0.325
9	C	-0.295
10	H	0.756
11	H	0.201
12	C	-0.270
13	H	0.201
14	S	0.473
15	O	-1.268
16	H	0.660

	x	y	z	Total
	-2.133	3.987	-0.939	4.618
CHELPG
AIM
ESP

	x	y	z
x	11.449	0.054	-0.200
y	0.054	10.452	-0.172
z	-0.200	-0.172	9.360

<r²>	222.136
(<r²>)^1/2	14.904

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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