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	hartrees
Energy at 0K	-629.690079
Energy at 298.15K	-629.701931
Nuclear repulsion energy	332.088516

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3274	2974	20.36
2	A	3268	2969	14.52
3	A	3250	2952	8.56
4	A	3241	2945	67.11
5	A	3235	2939	15.18
6	A	3231	2935	12.37
7	A	3214	2920	2.17
8	A	3203	2910	14.87
9	A	3177	2887	29.73
10	A	3173	2883	21.69
11	A	1626	1477	2.98
12	A	1621	1472	7.95
13	A	1616	1468	2.59
14	A	1614	1466	9.62
15	A	1596	1450	8.36
16	A	1585	1440	4.38
17	A	1539	1399	4.16
18	A	1533	1393	2.49
19	A	1451	1318	0.11
20	A	1424	1294	7.08
21	A	1379	1252	1.21
22	A	1360	1236	0.62
23	A	1186	1077	10.40
24	A	1157	1051	13.65
25	A	1147	1042	4.41
26	A	1116	1014	15.41
27	A	1100	999	111.13
28	A	1052	955	3.16
29	A	1038	943	12.66
30	A	853	775	8.30
31	A	820	745	7.90
32	A	765	695	12.11
33	A	676	614	1.75
34	A	505	459	11.50
35	A	405	368	4.34
36	A	340	309	7.93
37	A	292	266	1.97
38	A	237	215	9.28
39	A	227	207	1.87
40	A	226	206	4.41
41	A	129	117	3.08
42	A	65	59	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	1.613	1.357	0.553
H2	2.320	2.138	0.289
H3	0.862	1.797	1.201
H4	2.135	0.586	1.103
C5	-2.257	0.777	-0.085
H6	-2.619	0.371	-1.024
H7	-3.116	0.946	0.556
H8	-1.803	1.742	-0.283
C9	-1.290	-0.182	0.600
H10	-1.789	-1.104	0.874
H11	-0.857	0.230	1.502
C12	1.002	0.770	-0.713
H13	0.358	1.469	-1.236
S14	0.065	-0.758	-0.449
O15	0.909	-1.606	0.435
H16	1.782	0.468	-1.403

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.0853	1.0845	1.0823	3.9648	4.6227	4.7468	3.5381	3.2860	4.2114	2.8762	1.5235	2.1876	2.8061	3.0485	2.1554
H2	1.0853		1.7525	1.7622	4.7894	5.4072	5.5714	4.1815	4.3019	5.2663	3.8991	2.1475	2.5730	3.7432	4.0035	2.4374
H3	1.0845	1.7525		1.7600	3.5244	4.3706	4.1191	3.0513	2.9848	3.9435	2.3458	2.1763	2.5094	3.1440	3.4889	3.0645
H4	1.0823	1.7622	1.7600		4.5542	5.2130	5.2921	4.3328	3.5459	4.2789	3.0395	2.1488	3.0673	2.9156	2.5990	2.5340
C5	3.9648	4.7894	3.5244	4.5542		1.0856	1.0846	1.0844	1.5248	2.1627	2.1861	3.3190	2.9398	2.8078	3.9975	4.2597
H6	4.6227	5.4072	4.3706	5.2130	1.0856		1.7531	1.7591	2.1701	2.5430	3.0834	3.6561	3.1803	2.9682	4.2999	4.4181
H7	4.7468	5.5714	4.1191	5.2921	1.0846	1.7531		1.7496	2.1472	2.4623	2.5521	4.3126	3.9438	3.7462	4.7681	5.2965
H8	3.5381	4.1815	3.0513	4.3328	1.0844	1.7591	1.7496		2.1786	3.0723	2.5242	3.0000	2.3779	3.1257	4.3691	3.9661
C9	3.2860	4.3019	2.9848	3.5459	1.5248	2.1701	2.1472	2.1786		1.0837	1.0824	2.8072	2.9680	1.8077	2.6253	3.7238
H10	4.2114	5.2663	3.9435	4.2789	2.1627	2.5430	2.4623	3.0723	1.0837		1.7440	3.7176	3.9600	2.3046	2.7803	4.5176
H11	2.8762	3.8991	2.3458	3.0395	2.1861	3.0834	2.5521	2.5242	1.0824	1.7440		2.9417	3.2415	2.3735	2.7623	3.9318
C12	1.5235	2.1475	2.1763	2.1488	3.3190	3.6561	4.3126	3.0000	2.8072	3.7176	2.9417		1.0844	1.8113	2.6405	1.0841
H13	2.1876	2.5730	2.5094	3.0673	2.9398	3.1803	3.9438	2.3779	2.9680	3.9600	3.2415	1.0844		2.3794	3.5427	1.7480
S14	2.8061	3.7432	3.1440	2.9156	2.8078	2.9682	3.7462	3.1257	1.8077	2.3046	2.3735	1.8113	2.3794		1.4880	2.3148
O15	3.0485	4.0035	3.4889	2.5990	3.9975	4.2999	4.7681	4.3691	2.6253	2.7803	2.7623	2.6405	3.5427	1.4880		2.9055
H16	2.1554	2.4374	3.0645	2.5340	4.2597	4.4181	5.2965	3.9661	3.7238	4.5176	3.9318	1.0841	1.7480	2.3148	2.9055

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	112.954	C1	C12	S14	114.315
C1	C12	H16	110.359	H2	C1	H3	107.741
H2	C1	H4	108.770	H2	C1	C12	109.666
H3	C1	H4	108.625	H3	C1	C12	112.020
H4	C1	C12	109.939	C5	C9	H10	110.880
C5	C9	H11	112.866	C5	C9	S14	114.556
H6	C5	H7	107.761	H6	C5	H8	108.315
H6	C5	C9	111.358	H7	C5	H8	107.528
H7	C5	C9	109.587	H8	C5	C9	112.122
C9	S14	C12	101.739	C9	S14	O15	105.199
H10	C9	H11	107.250	H10	C9	S14	102.818
H11	C9	S14	107.771	C12	S14	O15	105.908
H13	C12	S14	107.866	H13	C12	H16	107.424
S14	C12	H16	103.284

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

using model chemistry: HF/6-311G**

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	-0.241
2	H	0.103
3	H	0.090
4	H	0.145
5	C	-0.251
6	H	0.110
7	H	0.112
8	H	0.099
9	C	-0.384
10	H	0.149
11	H	0.147
12	C	-0.396
13	H	0.131
14	S	0.762
15	O	-0.728
16	H	0.149

	x	y	z	Total
	-2.362	4.054	-1.118	4.823
CHELPG
AIM
ESP

	x	y	z
x	10.387	0.106	-0.297
y	0.106	9.365	-0.170
z	-0.297	-0.170	8.312

<r²>	222.655
(<r²>)^1/2	14.922

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

using model chemistry: HF/6-311G**

States and conformations

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