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	hartrees
Energy at 0K	-631.460603
Energy at 298.15K	-631.471632
Nuclear repulsion energy	327.540953

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3055	3034	18.43
2	A	3052	3031	20.93
3	A	3042	3021	8.40
4	A	3037	3016	15.77
5	A	3032	3012	3.25
6	A	3030	3009	1.80
7	A	2993	2972	7.26
8	A	2988	2967	13.87
9	A	2974	2953	20.68
10	A	2970	2950	19.38
11	A	1454	1444	3.72
12	A	1448	1438	8.74
13	A	1447	1437	1.48
14	A	1445	1435	12.75
15	A	1412	1402	6.51
16	A	1405	1396	4.99
17	A	1357	1348	6.31
18	A	1351	1341	6.57
19	A	1246	1237	1.00
20	A	1221	1212	3.31
21	A	1205	1196	1.65
22	A	1203	1195	0.56
23	A	1060	1052	100.41
24	A	1042	1035	13.60
25	A	1034	1027	5.48
26	A	1017	1010	1.26
27	A	972	966	1.81
28	A	952	946	0.80
29	A	940	934	9.22
30	A	761	756	8.94
31	A	728	723	8.27
32	A	627	622	21.35
33	A	547	543	8.06
34	A	449	446	3.01
35	A	347	345	1.26
36	A	287	285	2.66
37	A	258	256	0.91
38	A	199	198	5.28
39	A	196	195	1.19
40	A	185	183	3.07
41	A	115	115	2.02
42	A	49	49	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	1.631	1.357	0.551
H2	2.392	2.112	0.311
H3	0.905	1.820	1.233
H4	2.121	0.526	1.078
C5	-2.306	0.727	-0.082
H6	-2.665	0.257	-1.008
H7	-3.181	0.903	0.560
H8	-1.888	1.710	-0.340
C9	-1.295	-0.156	0.635
H10	-1.746	-1.098	0.978
H11	-0.827	0.326	1.503
C12	0.975	0.839	-0.718
H13	0.263	1.541	-1.177
S14	0.072	-0.769	-0.460
O15	0.965	-1.621	0.422
H16	1.723	0.574	-1.478

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.0985	1.0980	1.0993	4.0366	4.7006	4.8326	3.6465	3.2944	4.1961	2.8298	1.5195	2.2114	2.8235	3.0543	2.1770
H2	1.0985		1.7733	1.7826	4.9132	5.5455	5.7073	4.3472	4.3401	5.2786	3.8690	2.1644	2.6588	3.7781	3.9977	2.4518
H3	1.0980	1.7733		1.7824	3.6383	4.4964	4.2415	3.2077	3.0174	3.9508	2.3036	2.1849	2.5100	3.2043	3.5363	3.0939
H4	1.0993	1.7826	1.7824		4.5805	5.2275	5.3398	4.4134	3.5107	4.1946	2.9847	2.1532	3.0926	2.8700	2.5248	2.5868
C5	4.0366	4.9132	3.6383	4.5805		1.0994	1.0990	1.0984	1.5221	2.1833	2.2050	3.3439	2.9093	2.8356	4.0581	4.2669
H6	4.7006	5.5455	4.4964	5.2275	1.0994		1.7729	1.7781	2.1787	2.5732	3.1131	3.6978	3.2024	2.9744	4.3297	4.4247
H7	4.8326	5.7073	4.2415	5.3398	1.0990	1.7729		1.7700	2.1643	2.4972	2.6006	4.3481	3.9099	3.7974	4.8555	5.3206
H8	3.6465	4.3472	3.2077	4.4134	1.0984	1.7781	1.7700		2.1869	3.1043	2.5374	3.0155	2.3143	3.1624	4.4508	3.9523
C9	3.2944	4.3401	3.0174	3.5107	1.5221	2.1787	2.1643	2.1869		1.0990	1.0981	2.8234	2.9308	1.8556	2.7013	3.7553
H10	4.1961	5.2786	3.9508	4.1946	2.1833	2.5732	2.4972	3.1043	1.0990		1.7742	3.7456	3.9549	2.3410	2.8161	4.5668
H11	2.8298	3.8690	2.3036	2.9847	2.2050	3.1131	2.6006	2.5374	1.0981	1.7742		2.9058	3.1384	2.4214	2.8585	3.9307
C12	1.5195	2.1644	2.1849	2.1532	3.3439	3.6978	4.3481	3.0155	2.8234	3.7456	2.9058		1.0994	1.8626	2.7117	1.0990
H13	2.2114	2.6588	2.5100	3.0926	2.9093	3.2024	3.9099	2.3143	2.9308	3.9549	3.1384	1.0994		2.4265	3.6119	1.7765
S14	2.8235	3.7781	3.2043	2.8700	2.8356	2.9744	3.7974	3.1624	1.8556	2.3410	2.4214	1.8626	2.4265		1.5163	2.3590
O15	3.0543	3.9977	3.5363	2.5248	4.0581	4.3297	4.8555	4.4508	2.7013	2.8161	2.8585	2.7117	3.6119	1.5163		3.0000
H16	2.1770	2.4518	3.0939	2.5868	4.2669	4.4247	5.3206	3.9523	3.7553	4.5668	3.9307	1.0990	1.7765	2.3590	3.0000

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	114.258	C1	C12	S14	112.802
C1	C12	H16	111.472	H2	C1	H3	107.672
H2	C1	H4	108.397	H2	C1	C12	110.495
H3	C1	H4	108.425	H3	C1	C12	112.179
H4	C1	C12	109.569	C5	C9	H10	111.801
C5	C9	H11	113.619	C5	C9	S14	113.811
H6	C5	H7	107.502	H6	C5	H8	108.004
H6	C5	C9	111.406	H7	C5	H8	107.320
H7	C5	C9	110.282	H8	C5	C9	112.123
C9	S14	C12	98.810	C9	S14	O15	106.037
H10	C9	H11	107.713	H10	C9	S14	101.729
H11	C9	S14	107.329	C12	S14	O15	106.292
H13	C12	S14	107.180	H13	C12	H16	107.820
S14	C12	H16	102.519

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

using model chemistry: PBEPBE/cc-pVTZ

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	-0.297
2	H	0.103
3	H	0.095
4	H	0.123
5	C	-0.308
6	H	0.105
7	H	0.109
8	H	0.103
9	C	-0.187
10	H	0.109
11	H	0.102
12	C	-0.193
13	H	0.089
14	S	0.439
15	O	-0.494
16	H	0.105

	x	y	z	Total
	-1.902	3.185	-0.709	3.777
CHELPG
AIM
ESP

	x	y	z
x	12.705	0.074	-0.233
y	0.074	11.191	-0.243
z	-0.233	-0.243	9.793

<r²>	226.936
(<r²>)^1/2	15.064

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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