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	hartrees
Energy at 0K	-631.734032
Energy at 298.15K	-631.745251
Nuclear repulsion energy	327.932952

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3146	3035	13.89
2	A	3143	3031	15.58
3	A	3131	3020	11.76
4	A	3127	3016	19.04
5	A	3123	3012	6.82
6	A	3120	3009	1.26
7	A	3077	2968	5.51
8	A	3068	2959	13.81
9	A	3050	2942	22.23
10	A	3046	2939	19.00
11	A	1475	1423	4.04
12	A	1472	1420	5.13
13	A	1469	1417	3.11
14	A	1466	1414	10.45
15	A	1439	1388	8.11
16	A	1428	1377	5.22
17	A	1385	1336	6.48
18	A	1376	1328	5.60
19	A	1282	1236	0.27
20	A	1254	1209	5.06
21	A	1237	1193	1.93
22	A	1231	1187	0.70
23	A	1076	1038	6.72
24	A	1068	1030	4.27
25	A	1050	1013	9.50
26	A	1034	998	104.14
27	A	999	964	3.31
28	A	978	944	3.75
29	A	963	929	16.12
30	A	774	747	8.22
31	A	741	715	8.12
32	A	664	640	13.58
33	A	585	564	5.49
34	A	451	435	3.78
35	A	359	346	1.75
36	A	297	287	3.63
37	A	266	257	1.17
38	A	203	196	1.05
39	A	199	192	4.72
40	A	189	182	4.90
41	A	115	111	3.04
42	A	66	64	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	1.513	1.443	0.559
H2	2.243	2.227	0.319
H3	0.720	1.901	1.164
H4	2.016	0.673	1.158
C5	-2.270	0.714	-0.089
H6	-2.604	0.296	-1.049
H7	-3.161	0.861	0.536
H8	-1.835	1.704	-0.278
C9	-1.292	-0.215	0.611
H10	-1.766	-1.165	0.892
H11	-0.848	0.216	1.517
C12	0.972	0.829	-0.719
H13	0.284	1.484	-1.272
S14	0.097	-0.778	-0.461
O15	1.009	-1.615	0.452
H16	1.785	0.546	-1.402

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.0984	1.0975	1.0980	3.9064	4.5663	4.7098	3.4605	3.2586	4.2030	2.8282	1.5175	2.2054	2.8241	3.1005	2.1731
H2	1.0984		1.7719	1.7811	4.7776	5.3946	5.5784	4.1546	4.3068	5.2833	3.8779	2.1564	2.6309	3.7744	4.0375	2.4495
H3	1.0975	1.7719		1.7855	3.4527	4.3044	4.0669	2.9406	2.9723	3.9572	2.3292	2.1817	2.5098	3.1948	3.5990	3.0909
H4	1.0980	1.7811	1.7855		4.4641	5.1344	5.2173	4.2374	3.4685	4.2136	2.9227	2.1542	3.0928	2.8997	2.5973	2.5738
C5	3.9064	4.7776	3.4527	4.4641		1.0989	1.0985	1.0978	1.5205	2.1793	2.2024	3.3044	2.9183	2.8230	4.0582	4.2649
H6	4.5663	5.3946	4.3044	5.1344	1.0989		1.7725	1.7803	2.1772	2.5700	3.1105	3.6307	3.1316	2.9663	4.3543	4.4102
H7	4.7098	5.5784	4.0669	5.2173	1.0985	1.7725		1.7704	2.1578	2.4847	2.5931	4.3193	3.9407	3.7808	4.8499	5.3209
H8	3.4605	4.1546	2.9406	4.2374	1.0978	1.7803	1.7704		2.1843	3.0996	2.5321	2.9727	2.3508	3.1509	4.4312	3.9627
C9	3.2586	4.3068	2.9723	3.4685	1.5205	2.1772	2.1578	2.1843		1.0982	1.0973	2.8258	2.9868	1.8426	2.6978	3.7544
H10	4.2030	5.2833	3.9572	4.2136	2.1793	2.5700	2.4847	3.0996	1.0982		1.7723	3.7512	3.9888	2.3353	2.8460	4.5605
H11	2.8282	3.8779	2.3292	2.9227	2.2024	3.1105	2.5931	2.5321	1.0973	1.7723		2.9482	3.2670	2.4075	2.8175	3.9449
C12	1.5175	2.1564	2.1817	2.1542	3.3044	3.6307	4.3193	2.9727	2.8258	3.7512	2.9482		1.0991	1.8479	2.7100	1.0984
H13	2.2054	2.6309	2.5098	3.0928	2.9183	3.1316	3.9407	2.3508	2.9868	3.9888	3.2670	1.0991		2.4111	3.6197	1.7745
S14	2.8241	3.7744	3.1948	2.8997	2.8230	2.9663	3.7808	3.1509	1.8426	2.3353	2.4075	1.8479	2.4111		1.5374	2.3420
O15	3.1005	4.0375	3.5990	2.5973	4.0582	4.3543	4.8499	4.4312	2.6978	2.8460	2.8175	2.7100	3.6197	1.5374		2.9502
H16	2.1731	2.4495	3.0909	2.5738	4.2649	4.4102	5.3209	3.9627	3.7544	4.5605	3.9449	1.0984	1.7745	2.3420	2.9502

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	113.923	C1	C12	S14	113.740
C1	C12	H16	111.339	H2	C1	H3	107.587
H2	C1	H4	108.376	H2	C1	C12	110.011
H3	C1	H4	108.827	H3	C1	C12	112.083
H4	C1	C12	109.859	C5	C9	H10	111.640
C5	C9	H11	113.573	C5	C9	S14	113.810
H6	C5	H7	107.541	H6	C5	H8	108.284
H6	C5	C9	111.423	H7	C5	H8	107.431
H7	C5	C9	109.910	H8	C5	C9	112.065
C9	S14	C12	99.938	C9	S14	O15	105.552
H10	C9	H11	107.652	H10	C9	S14	102.160
H11	C9	S14	107.210	C12	S14	O15	105.998
H13	C12	S14	107.039	H13	C12	H16	107.705
S14	C12	H16	102.282

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

using model chemistry: B3PW91/aug-cc-pVDZ

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	0.633
2	H	-0.211
3	H	-0.198
4	H	-0.103
5	C	0.573
6	H	-0.108
7	H	-0.174
8	H	-0.202
9	C	0.320
10	H	-0.202
11	H	-0.188
12	C	0.206
13	H	-0.184
14	S	0.981
15	O	-0.956
16	H	-0.187

	x	y	z	Total
	-2.272	3.668	-0.878	4.404
CHELPG
AIM
ESP

	x	y	z
x	12.772	-0.063	-0.142
y	-0.063	11.705	-0.290
z	-0.142	-0.290	10.222

<r²>	225.017
(<r²>)^1/2	15.001

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

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

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