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	hartrees
Energy at 0K	-54.465461
Energy at 298.15K	-54.476699
Nuclear repulsion energy	139.422992

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3203	3067	20.40
2	A	3196	3061	24.51
3	A	3163	3029	15.86
4	A	3160	3026	28.30
5	A	3159	3025	44.99
6	A	3158	3023	12.10
7	A	3122	2989	5.52
8	A	3116	2984	20.24
9	A	3070	2940	27.36
10	A	3063	2933	27.25
11	A	1518	1454	6.41
12	A	1516	1451	14.66
13	A	1511	1447	2.19
14	A	1503	1439	22.65
15	A	1480	1417	17.12
16	A	1474	1411	4.85
17	A	1437	1376	12.10
18	A	1429	1368	28.62
19	A	1305	1249	2.16
20	A	1287	1233	9.44
21	A	1254	1201	3.91
22	A	1244	1191	0.87
23	A	1102	1055	9.98
24	A	1088	1042	6.16
25	A	1072	1026	1.36
26	A	1035	991	4.27
27	A	1012	969	8.65
28	A	1000	957	8.02
29	A	817	782	18.89
30	A	782	748	17.46
31	A	766	733	15.72
32	A	628	602	5.73
33	A	555	531	4.46
34	A	420	402	3.02
35	A	335	321	1.24
36	A	309	296	1.08
37	A	274	262	3.24
38	A	240	230	0.92
39	A	199	190	10.80
40	A	178	170	6.98
41	A	126	121	5.87
42	A	114	109	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	1.320	1.552	0.607
H2	2.011	2.399	0.465
H3	0.446	1.918	1.169
H4	1.834	0.782	1.207
C5	-2.318	0.606	-0.051
H6	-2.672	0.237	-1.027
H7	-3.200	0.714	0.602
H8	-1.889	1.611	-0.194
C9	-1.314	-0.362	0.596
H10	-1.755	-1.346	0.810
H11	-0.855	0.022	1.518
C12	0.929	0.956	-0.751
H13	0.211	1.558	-1.328
S14	0.159	-0.798	-0.540
O15	1.226	-1.547	0.548
H16	1.811	0.750	-1.374

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.1025	1.1019	1.1032	3.8160	4.5096	4.5971	3.3077	3.2561	4.2296	2.8109	1.5337	2.2299	2.8611	3.1010	2.1927
H2	1.1025		1.7823	1.7881	4.7137	5.3696	5.4783	4.0325	4.3240	5.3218	3.8695	2.1755	2.6758	3.8292	4.0246	2.4783
H3	1.1019	1.7823		1.7943	3.2937	4.1680	3.8814	2.7208	2.9368	3.9522	2.3257	2.2016	2.5338	3.2221	3.6058	3.1138
H4	1.1032	1.7881	1.7943		4.3422	5.0590	5.0710	4.0633	3.4050	4.1908	2.8119	2.1639	3.1080	2.8900	2.4954	2.5809
C5	3.8160	4.7137	3.2937	4.3422		1.1022	1.1025	1.1019	1.5375	2.2068	2.2233	3.3402	2.9891	2.8900	4.1907	4.3385
H6	4.5096	5.3696	4.1680	5.0590	1.1022		1.7775	1.7881	2.1989	2.5924	3.1342	3.6827	3.1863	3.0540	4.5675	4.5260
H7	4.5971	5.4783	3.8814	5.0710	1.1025	1.7775		1.7770	2.1712	2.5246	2.6110	4.3520	4.0094	3.8573	4.9710	5.3868
H8	3.3077	4.0325	2.7208	4.0633	1.1019	1.7881	1.7770		2.2016	3.1255	2.5542	2.9463	2.3875	3.1815	4.4979	3.9779
C9	3.2561	4.3240	2.9368	3.4050	1.5375	2.1989	2.1712	2.2016		1.0988	1.0991	2.9297	3.1168	1.9112	2.8040	3.8581
H10	4.2296	5.3218	3.9522	4.1908	2.2068	2.5924	2.5246	3.1255	1.0988		1.7829	3.8649	4.1072	2.4059	2.9996	4.6775
H11	2.8109	3.8695	2.3257	2.8119	2.2233	3.1342	2.6110	2.5542	1.0991	1.7829		3.0337	3.4051	2.4365	2.7811	4.0001
C12	1.5337	2.1755	2.2016	2.1639	3.3402	3.6827	4.3520	2.9463	2.9297	3.8649	3.0337		1.1002	1.9272	2.8358	1.0992
H13	2.2299	2.6758	2.5338	3.1080	2.9891	3.1863	4.0094	2.3875	3.1168	4.1072	3.4051	1.1002		2.4852	3.7673	1.7927
S14	2.8611	3.8292	3.2221	2.8900	2.8900	3.0540	3.8573	3.1815	1.9112	2.4059	2.4365	1.9272	2.4852		1.6980	2.4127
O15	3.1010	4.0246	3.6058	2.4954	4.1907	4.5675	4.9710	4.4979	2.8040	2.9996	2.7811	2.8358	3.7673	1.6980		3.0519
H16	2.1927	2.4783	3.1138	2.5809	4.3385	4.5260	5.3868	3.9779	3.8581	4.6775	4.0001	1.0992	1.7927	2.4127	3.0519

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	114.689	C1	C12	S14	111.009
C1	C12	H16	111.714	H2	C1	H3	107.897
H2	C1	H4	108.326	H2	C1	C12	110.150
H3	C1	H4	108.918	H3	C1	C12	112.260
H4	C1	C12	109.201	C5	C9	H10	112.598
C5	C9	H11	113.928	C5	C9	S14	113.415
H6	C5	H7	107.457	H6	C5	H8	108.445
H6	C5	C9	111.757	H7	C5	H8	107.443
H7	C5	C9	109.552	H8	C5	C9	111.993
C9	S14	C12	99.506	C9	S14	O15	101.793
H10	C9	H11	108.422	H10	C9	S14	102.766
H11	C9	S14	104.836	C12	S14	O15	102.751
H13	C12	S14	107.172	H13	C12	H16	109.196
S14	C12	H16	102.248

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

using model chemistry: B1B95/CEP-31G

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	-0.415
2	H	0.171
3	H	0.135
4	H	0.218
5	C	-0.404
6	H	0.159
7	H	0.172
8	H	0.152
9	C	-0.459
10	H	0.220
11	H	0.212
12	C	-0.458
13	H	0.176
14	S	0.529
15	O	-0.619
16	H	0.211

	x	y	z	Total
	-3.340	4.197	-1.452	5.557
CHELPG
AIM
ESP

	x	y	z
x	10.915	-0.185	-0.118
y	-0.185	9.897	-0.558
z	-0.118	-0.558	8.217

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G

States and conformations

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