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	hartrees
Energy at 0K	-628.411108
Energy at 298.15K	-628.421857
Nuclear repulsion energy	313.060302

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3111	3094	13.15
2	A	3095	3078	11.12
3	A	3052	3035	16.30
4	A	3040	3023	10.51
5	A	3039	3022	14.01
6	A	3034	3017	16.76
7	A	3021	3005	3.94
8	A	3012	2995	15.25
9	A	2975	2958	18.77
10	A	2805	2789	27.72
11	A	1549	1540	12.16
12	A	1530	1522	12.07
13	A	1529	1520	10.36
14	A	1526	1518	12.14
15	A	1489	1481	3.48
16	A	1478	1470	2.03
17	A	1444	1436	28.69
18	A	1427	1419	4.32
19	A	1247	1241	0.35
20	A	1231	1224	0.37
21	A	1229	1222	13.01
22	A	1183	1177	13.43
23	A	1042	1037	10.21
24	A	1034	1029	8.11
25	A	1004	998	3.13
26	A	978	973	1.77
27	A	972	967	1.43
28	A	950	944	5.18
29	A	853	849	35.77
30	A	790	786	5.95
31	A	758	754	4.00
32	A	520	517	12.42
33	A	471	468	0.67
34	A	397	395	2.53
35	A	300	298	1.18
36	A	281	279	7.20
37	A	254	253	2.77
38	A	241	240	0.55
39	A	179	178	0.54
40	A	155	154	2.18
41	A	94	93	1.40
42	A	65	65	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	-2.011	-1.034	0.531
H2	-2.977	-1.465	0.224
H3	-1.675	-1.528	1.456
H4	-2.152	0.056	0.742
C5	2.506	-0.652	-0.030
H6	2.934	-0.024	-0.830
H7	3.323	-0.941	0.653
H8	2.107	-1.573	-0.486
C9	1.415	0.109	0.740
H10	1.769	1.058	1.166
H11	0.914	-0.489	1.513
C12	-0.968	-1.140	-0.577
H13	-0.177	-1.887	-0.444
S14	0.006	0.688	-0.545
O15	-1.053	1.658	0.293
H16	-1.385	-1.172	-1.592

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.1010	1.1011	1.1192	4.5681	5.2273	5.3365	4.2755	3.6180	4.3671	3.1335	1.5253	2.2453	2.8618	2.8673	2.2174
H2	1.1010		1.7931	1.8060	5.5489	6.1744	6.3363	5.1339	4.6939	5.4568	4.2133	2.1870	2.9091	3.7579	3.6686	2.4329
H3	1.1011	1.7931		1.8012	4.5231	5.3596	5.0960	4.2510	3.5693	4.3167	2.7901	2.1870	2.4458	3.4260	3.4478	3.0820
H4	1.1192	1.8060	1.8012		4.7746	5.3240	5.5659	4.7220	3.5674	4.0693	3.2078	2.1383	3.0137	2.5910	1.9941	2.7467
C5	4.5681	5.5489	4.5231	4.7746		1.1022	1.1040	1.1027	1.5373	2.2128	2.2240	3.5509	2.9830	2.8829	4.2548	4.2248
H6	5.2273	6.1744	5.3596	5.3240	1.1022		1.7863	1.7891	2.1886	2.5513	3.1284	4.0663	3.6465	3.0270	4.4703	4.5332
H7	5.3365	6.3363	5.0960	5.5659	1.1040	1.7863		1.7822	2.1797	2.5835	2.5980	4.4687	3.7883	3.8853	5.1022	5.2210
H8	4.2755	5.1339	4.2510	4.7220	1.1027	1.7891	1.7822		2.1933	3.1246	2.5681	3.1065	2.3057	3.0868	4.5854	3.6844
C9	3.6180	4.6939	3.5693	3.5674	1.5373	2.1886	2.1797	2.1933		1.0986	1.0983	2.9959	2.8148	1.9936	2.9476	3.8626
H10	4.3671	5.4568	4.3167	4.0693	2.2128	2.5513	2.5835	3.1246	1.0986		1.8016	3.9193	3.8799	2.4848	3.0139	4.7458
H11	3.1335	4.2133	2.7901	3.2078	2.2240	3.1284	2.5980	2.5681	1.0983	1.8016		2.8874	2.6416	2.5392	3.1566	3.9235
C12	1.5253	2.1870	2.1870	2.1383	3.5509	4.0663	4.4687	3.1065	2.9959	3.9193	2.8874		1.0963	2.0709	2.9309	1.0973
H13	2.2453	2.9091	2.4458	3.0137	2.9830	3.6465	3.7883	2.3057	2.8148	3.8799	2.6416	1.0963		2.5831	3.7250	1.8131
S14	2.8618	3.7579	3.4260	2.5910	2.8829	3.0270	3.8853	3.0868	1.9936	2.4848	2.5392	2.0709	2.5831		1.6626	2.5467
O15	2.8673	3.6686	3.4478	1.9941	4.2548	4.4703	5.1022	4.5854	2.9476	3.0139	3.1566	2.9309	3.7250	1.6626		3.4160
H16	2.2174	2.4329	3.0820	2.7467	4.2248	4.5332	5.2210	3.6844	3.8626	4.7458	3.9235	1.0973	1.8131	2.5467	3.4160

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	116.894	C1	C12	S14	104.436
C1	C12	H16	114.460	H2	C1	H3	109.034
H2	C1	H4	108.873	H2	C1	C12	111.743
H3	C1	H4	108.435	H3	C1	C12	111.738
H4	C1	C12	106.910	C5	C9	H10	113.123
C5	C9	H11	114.055	C5	C9	S14	108.782
H6	C5	H7	108.125	H6	C5	H8	108.466
H6	C5	C9	110.948	H7	C5	H8	107.735
H7	C5	C9	110.150	H8	C5	C9	111.299
C9	S14	C12	94.950	C9	S14	O15	107.104
H10	C9	H11	110.179	H10	C9	S14	103.102
H11	C9	S14	106.814	C12	S14	O15	102.901
H13	C12	S14	105.090	H13	C12	H16	111.491
S14	C12	H16	102.621

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

using model chemistry: BLYP/3-21G

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	-0.567
2	H	0.189
3	H	0.177
4	H	0.225
5	C	-0.548
6	H	0.198
7	H	0.203
8	H	0.190
9	C	-0.585
10	H	0.223
11	H	0.220
12	C	-0.554
13	H	0.205
14	S	0.719
15	O	-0.506
16	H	0.211

	x	y	z	Total
	2.209	-2.812	-0.391	3.597
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	247.176
(<r²>)^1/2	15.722

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

using model chemistry: BLYP/3-21G

States and conformations

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