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	hartrees
Energy at 0K	-54.592465
Energy at 298.15K	-54.603312
Nuclear repulsion energy	137.579538

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3134	3054	17.43
2	A	3120	3040	24.08
3	A	3087	3009	2.80
4	A	3082	3004	23.33
5	A	3078	2999	56.78
6	A	3075	2996	7.25
7	A	3053	2976	2.60
8	A	3040	2963	22.48
9	A	2993	2917	30.34
10	A	2992	2916	32.05
11	A	1529	1490	8.08
12	A	1522	1483	8.96
13	A	1519	1480	12.18
14	A	1515	1476	11.25
15	A	1484	1447	7.23
16	A	1476	1439	4.72
17	A	1442	1405	13.48
18	A	1436	1399	16.18
19	A	1298	1265	5.32
20	A	1278	1246	18.40
21	A	1261	1229	4.95
22	A	1253	1221	0.94
23	A	1091	1063	10.99
24	A	1074	1046	5.80
25	A	1059	1032	1.88
26	A	1033	1006	1.95
27	A	990	965	6.87
28	A	987	962	7.99
29	A	796	776	11.48
30	A	769	749	6.88
31	A	737	718	21.68
32	A	595	580	2.92
33	A	518	505	2.45
34	A	412	401	2.50
35	A	323	315	1.01
36	A	251	245	3.19
37	A	236	230	2.52
38	A	199	194	7.60
39	A	192	187	5.97
40	A	171	166	4.97
41	A	106	103	3.64
42	A	44	43	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	1.779	-1.072	-0.612
H2	2.589	-1.805	-0.497
H3	1.107	-1.433	-1.400
H4	2.211	-0.116	-0.932
C5	-2.397	-0.631	0.039
H6	-2.834	-0.271	0.978
H7	-3.216	-0.758	-0.682
H8	-1.963	-1.623	0.218
C9	-1.367	0.363	-0.524
H10	-1.797	1.348	-0.727
H11	-0.855	0.012	-1.425
C12	1.052	-0.878	0.725
H13	0.340	-1.669	0.983
S14	0.038	0.795	0.737
O15	1.029	1.859	-0.167
H16	1.748	-0.732	1.557

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.0982	1.0969	1.0971	4.2497	4.9452	5.0061	3.8722	3.4591	4.3201	2.9624	1.5347	2.2302	2.8877	3.0581	2.1962
H2	1.0982		1.7757	1.7849	5.1506	5.8260	5.9023	4.6113	4.5112	5.4071	4.0033	2.1717	2.6961	3.8459	3.9955	2.4653
H3	1.0969	1.7757		1.7807	3.8718	4.7476	4.4342	3.4753	3.1797	4.0767	2.4364	2.1974	2.5153	3.2668	3.5156	3.1064
H4	1.0971	1.7849	1.7807		4.7372	5.3968	5.4707	4.5838	3.6324	4.2719	3.1077	2.1612	3.0957	2.8874	2.4249	2.6063
C5	4.2497	5.1506	3.8718	4.7372		1.0973	1.0986	1.0973	1.5385	2.2054	2.2211	3.5252	3.0759	2.9069	4.2409	4.4156
H6	4.9452	5.8260	4.7476	5.3968	1.0973		1.7723	1.7792	2.1937	2.5698	3.1260	3.9411	3.4684	3.0727	4.5580	4.6413
H7	5.0061	5.9023	4.4342	5.4707	1.0986	1.7723		1.7694	2.1684	2.5398	2.5922	4.4959	4.0315	3.8747	5.0139	5.4461
H8	3.8722	4.6113	3.4753	4.5838	1.0973	1.7792	1.7694		2.2021	3.1219	2.5687	3.1463	2.4269	3.1806	4.6069	4.0442
C9	3.4591	4.5112	3.1797	3.6324	1.5385	2.1937	2.1684	2.2021		1.0940	1.0938	2.9916	3.0521	1.9361	2.8473	3.9029
H10	4.3201	5.4071	4.0767	4.2719	2.2054	2.5698	2.5398	3.1219	1.0940		1.7777	3.8961	4.0739	2.4113	2.9265	4.7023
H11	2.9624	4.0033	2.4364	3.1077	2.2211	3.1260	2.5922	2.5687	1.0938	1.7777		3.0083	3.1708	2.4662	2.9230	4.0276
C12	1.5347	2.1717	2.1974	2.1612	3.5252	3.9411	4.4959	3.1463	2.9916	3.8961	3.0083		1.0955	1.9561	2.8784	1.0947
H13	2.2302	2.6961	2.5153	3.0957	3.0759	3.4684	4.0315	2.4269	3.0521	4.0739	3.1708	1.0955		2.4950	3.7746	1.7862
S14	2.8877	3.8459	3.2668	2.8874	2.9069	3.0727	3.8747	3.1806	1.9361	2.4113	2.4662	1.9561	2.4950		1.7124	2.4351
O15	3.0581	3.9955	3.5156	2.4249	4.2409	4.5580	5.0139	4.6069	2.8473	2.9265	2.9230	2.8784	3.7746	1.7124		3.1941
H16	2.1962	2.4653	3.1064	2.6063	4.4156	4.6413	5.4461	4.0442	3.9029	4.7023	4.0276	1.0947	1.7862	2.4351	3.1941

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	114.946	C1	C12	S14	111.059
C1	C12	H16	112.202	H2	C1	H3	107.980
H2	C1	H4	108.791	H2	C1	C12	110.039
H3	C1	H4	108.509	H3	C1	C12	112.165
H4	C1	C12	109.283	C5	C9	H10	112.718
C5	C9	H11	114.024	C5	C9	S14	113.068
H6	C5	H7	107.629	H6	C5	H8	108.331
H6	C5	C9	111.574	H7	C5	H8	107.369
H7	C5	C9	109.499	H8	C5	C9	112.246
C9	S14	C12	100.454	C9	S14	O15	102.418
H10	C9	H11	108.697	H10	C9	S14	101.837
H11	C9	S14	105.573	C12	S14	O15	103.171
H13	C12	S14	106.238	H13	C12	H16	109.280
S14	C12	H16	102.203

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

using model chemistry: B3LYP/CEP-121G

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	-0.463
2	H	0.158
3	H	0.145
4	H	0.222
5	C	-0.458
6	H	0.168
7	H	0.171
8	H	0.156
9	C	-0.455
10	H	0.203
11	H	0.196
12	C	-0.446
13	H	0.164
14	S	0.679
15	O	-0.636
16	H	0.196

	x	y	z	Total
	-2.737	-4.523	0.659	5.328
CHELPG
AIM
ESP

	x	y	z
x	12.551	0.013	0.397
y	0.013	11.099	-0.307
z	0.397	-0.307	9.082

<r²>	192.186
(<r²>)^1/2	13.863

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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