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	hartrees
Energy at 0K	-631.689484
Energy at 298.15K	-631.700376
Nuclear repulsion energy	316.645493

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3057	9.63
2	A	3170	3049	13.01
3	A	3128	3009	14.94
4	A	3126	3007	30.51
5	A	3121	3003	13.15
6	A	3120	3002	3.81
7	A	3106	2988	1.69
8	A	3100	2982	13.70
9	A	3050	2934	20.92
10	A	3041	2925	23.55
11	A	1554	1495	11.39
12	A	1543	1485	8.39
13	A	1541	1483	12.23
14	A	1536	1478	10.40
15	A	1514	1457	6.49
16	A	1508	1451	4.33
17	A	1465	1409	14.90
18	A	1461	1406	16.26
19	A	1313	1263	4.84
20	A	1296	1247	13.33
21	A	1281	1232	3.80
22	A	1278	1229	2.37
23	A	1103	1061	11.51
24	A	1089	1048	6.20
25	A	1069	1028	2.62
26	A	1043	1004	2.47
27	A	1010	971	5.70
28	A	1008	969	6.73
29	A	821	790	21.44
30	A	800	770	10.93
31	A	782	753	12.28
32	A	591	569	5.27
33	A	510	491	2.40
34	A	432	416	2.53
35	A	328	315	0.78
36	A	255	245	1.99
37	A	239	230	4.28
38	A	196	188	7.73
39	A	193	186	4.52
40	A	167	161	3.97
41	A	112	107	3.06
42	A	53	51	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	-1.838	-1.191	0.579
H2	-2.669	-1.877	0.379
H3	-1.241	-1.611	1.395
H4	-2.244	-0.226	0.911
C5	2.432	-0.702	-0.020
H6	2.884	-0.154	-0.854
H7	3.231	-0.946	0.690
H8	2.038	-1.649	-0.406
C9	1.360	0.126	0.676
H10	1.739	1.076	1.061
H11	0.851	-0.401	1.486
C12	-1.014	-0.972	-0.678
H13	-0.276	-1.749	-0.890
S14	-0.017	0.701	-0.545
O15	-1.006	1.695	0.395
H16	-1.636	-0.813	-1.562

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.0957	1.0951	1.0977	4.3396	5.0421	5.0766	4.0257	3.4600	4.2621	2.9455	1.5187	2.2162	2.8565	3.0090	2.1833
H2	1.0957		1.7724	1.7852	5.2495	5.9427	5.9810	4.7775	4.5090	5.3489	3.9736	2.1619	2.7119	3.8121	3.9399	2.4424
H3	1.0951	1.7724		1.7773	4.0398	4.9187	4.5761	3.7416	3.2094	4.0262	2.4181	2.1811	2.4846	3.2571	3.4623	3.0881
H4	1.0977	1.7852	1.7773		4.7915	5.4234	5.5271	4.7006	3.6290	4.1934	3.1529	2.1428	3.0718	2.8178	2.3434	2.6127
C5	4.3396	5.2495	4.0398	4.7915		1.0954	1.0965	1.0957	1.5230	2.1926	2.2041	3.5188	3.0306	2.8705	4.2114	4.3520
H6	5.0421	5.9427	4.9187	5.4234	1.0954		1.7698	1.7742	2.1776	2.5477	3.1096	3.9864	3.5389	3.0395	4.4841	4.6219
H7	5.0766	5.9810	4.5761	5.5271	1.0965	1.7698		1.7658	2.1569	2.5400	2.5686	4.4604	3.9293	3.8455	5.0018	5.3647
H8	4.0257	4.7775	3.7416	4.7006	1.0957	1.7742	1.7658		2.1867	3.1085	2.5585	3.1383	2.3661	3.1245	4.5921	3.9415
C9	3.4600	4.5090	3.2094	3.6290	1.5230	2.1776	2.1569	2.1867		1.0923	1.0924	2.9454	2.9401	1.9279	2.8527	3.8558
H10	4.2621	5.3489	4.0262	4.1934	2.1926	2.5477	2.5400	3.1085	1.0923		1.7750	3.8465	3.9804	2.4090	2.8921	4.6732
H11	2.9455	3.9736	2.4181	3.1529	2.2041	3.1096	2.5686	2.5585	1.0924	1.7750		2.9129	2.9547	2.4683	3.0056	3.9552
C12	1.5187	2.1619	2.1811	2.1428	3.5188	3.9864	4.4604	3.1383	2.9454	3.8465	2.9129		1.0929	1.9520	2.8742	1.0925
H13	2.2162	2.7119	2.4846	3.0718	3.0306	3.5389	3.9293	2.3661	2.9401	3.9804	2.9547	1.0929		2.4874	3.7474	1.7827
S14	2.8565	3.8121	3.2571	2.8178	2.8705	3.0395	3.8455	3.1245	1.9279	2.4090	2.4683	1.9520	2.4874		1.6880	2.4388
O15	3.0090	3.9399	3.4623	2.3434	4.2114	4.4841	5.0018	4.5921	2.8527	2.8921	3.0056	2.8742	3.7474	1.6880		3.2424
H16	2.1833	2.4424	3.0881	2.6127	4.3520	4.6219	5.3647	3.9415	3.8558	4.6732	3.9552	1.0925	1.7827	2.4388	3.2424

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	115.147	C1	C12	S14	110.153
C1	C12	H16	112.438	H2	C1	H3	107.997
H2	C1	H4	108.956	H2	C1	C12	110.522
H3	C1	H4	108.294	H3	C1	C12	112.098
H4	C1	C12	108.902	C5	C9	H10	112.908
C5	C9	H11	113.843	C5	C9	S14	112.042
H6	C5	H7	107.692	H6	C5	H8	108.144
H6	C5	C9	111.501	H7	C5	H8	107.314
H7	C5	C9	109.788	H8	C5	C9	112.209
C9	S14	C12	98.773	C9	S14	O15	103.976
H10	C9	H11	108.674	H10	C9	S14	102.248
H11	C9	S14	106.302	C12	S14	O15	104.066
H13	C12	S14	106.092	H13	C12	H16	109.323
S14	C12	H16	102.787

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

using model chemistry: B3LYP/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	-0.419
2	H	0.151
3	H	0.139
4	H	0.209
5	C	-0.423
6	H	0.162
7	H	0.163
8	H	0.148
9	C	-0.476
10	H	0.199
11	H	0.190
12	C	-0.477
13	H	0.167
14	S	0.750
15	O	-0.671
16	H	0.187

	x	y	z	Total
	2.548	-4.180	-0.839	4.967
CHELPG
AIM
ESP

	x	y	z
x	11.465	-0.033	0.380
y	-0.033	9.916	0.412
z	0.380	0.412	8.070

<r²>	240.688
(<r²>)^1/2	15.514

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

using model chemistry: B3LYP/6-31G

States and conformations

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