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	hartrees
Energy at 0K	-631.324740
Energy at 298.15K	-631.335763
HF Energy	-631.324740
Nuclear repulsion energy	326.142020

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3077	3027	18.79
2	A	3074	3023	25.41
3	A	3069	3018	11.31
4	A	3063	3012	15.98
5	A	3056	3006	2.95
6	A	3054	3003	1.18
7	A	3010	2961	8.68
8	A	3006	2956	14.37
9	A	2991	2942	19.38
10	A	2990	2940	18.57
11	A	1487	1463	5.79
12	A	1483	1459	8.88
13	A	1479	1455	5.19
14	A	1479	1455	11.62
15	A	1448	1424	6.72
16	A	1439	1415	4.41
17	A	1388	1365	6.91
18	A	1378	1355	7.72
19	A	1270	1249	0.39
20	A	1245	1225	4.37
21	A	1225	1205	1.91
22	A	1223	1203	0.95
23	A	1064	1046	89.33
24	A	1059	1041	12.97
25	A	1046	1029	13.30
26	A	1034	1017	2.35
27	A	991	975	2.28
28	A	966	950	0.84
29	A	954	939	8.78
30	A	776	764	11.34
31	A	744	732	8.95
32	A	632	622	23.42
33	A	553	543	8.67
34	A	457	450	3.02
35	A	344	339	0.67
36	A	291	287	1.96
37	A	260	256	1.12
38	A	208	205	2.84
39	A	198	195	3.33
40	A	187	184	4.38
41	A	118	116	1.93
42	A	39	38	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.497	1.475	0.551
H2	2.167	2.311	0.292
H3	0.701	1.871	1.202
H4	2.073	0.725	1.117
C5	-2.282	0.692	-0.095
H6	-2.625	0.252	-1.047
H7	-3.169	0.844	0.542
H8	-1.854	1.685	-0.310
C9	-1.278	-0.223	0.613
H10	-1.751	-1.171	0.918
H11	-0.852	0.236	1.522
C12	0.935	0.838	-0.721
H13	0.231	1.497	-1.260
S14	0.115	-0.789	-0.446
O15	1.032	-1.613	0.436
H16	1.751	0.589	-1.420

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.1024	1.1023	1.1017	3.9135	4.5871	4.7091	3.4668	3.2538	4.2060	2.8287	1.5298	2.2094	2.8338	3.1248	2.1753
H2	1.1024		1.7809	1.7900	4.7510	5.3852	5.5402	4.1145	4.2888	5.2797	3.8653	2.1722	2.6118	3.7909	4.0878	2.4638
H3	1.1023	1.7809		1.7893	3.4600	4.3289	4.0582	2.9750	2.9403	3.9175	2.2780	2.1954	2.5338	3.1834	3.5821	3.1015
H4	1.1017	1.7900	1.7893		4.5208	5.1937	5.2750	4.2872	3.5183	4.2732	2.9936	2.1647	3.1041	2.9270	2.6483	2.5604
C5	3.9135	4.7510	3.4600	4.5208		1.1030	1.1024	1.1023	1.5324	2.1863	2.2066	3.2805	2.8846	2.8401	4.0717	4.2469
H6	4.5871	5.3852	4.3289	5.1937	1.1030		1.7804	1.7860	2.1900	2.5787	3.1213	3.6221	3.1229	2.9926	4.3646	4.4052
H7	4.7091	5.5402	4.0582	5.2750	1.1024	1.7804		1.7781	2.1731	2.4927	2.5885	4.2938	3.9029	3.7989	4.8680	5.3033
H8	3.4668	4.1145	2.9750	4.2872	1.1023	1.7860	1.7781		2.1966	3.1106	2.5421	2.9435	2.2989	3.1654	4.4454	3.9284
C9	3.2538	4.2888	2.9403	3.5183	1.5324	2.1900	2.1731	2.1966		1.1029	1.1035	2.7927	2.9567	1.8390	2.7012	3.7373
H10	4.2060	5.2797	3.9175	4.2732	2.1863	2.5787	2.4927	3.1106	1.1029		1.7752	3.7332	3.9740	2.3431	2.8590	4.5645
H11	2.8287	3.8653	2.2780	2.9936	2.2066	3.1213	2.5885	2.5421	1.1035	1.7752		2.9306	3.2411	2.4206	2.8541	3.9447
C12	1.5298	2.1722	2.1954	2.1647	3.2805	3.6221	4.2938	2.9435	2.7927	3.7332	2.9306		1.1046	1.8425	2.7119	1.1032
H13	2.2094	2.6118	2.5338	3.1041	2.8846	3.1229	3.9029	2.2989	2.9567	3.9740	3.2411	1.1046		2.4300	3.6318	1.7780
S14	2.8338	3.7909	3.1834	2.9270	2.8401	2.9926	3.7989	3.1654	1.8390	2.3431	2.4206	1.8425	2.4300		1.5152	2.3509
O15	3.1248	4.0878	3.5821	2.6483	4.0717	4.3646	4.8680	4.4454	2.7012	2.8590	2.8541	2.7119	3.6318	1.5152		2.9686
H16	2.1753	2.4638	3.1015	2.5604	4.2469	4.4052	5.3033	3.9284	3.7373	4.5645	3.9447	1.1032	1.7780	2.3509	2.9686

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	113.016	C1	C12	S14	114.026
C1	C12	H16	110.367	H2	C1	H3	107.764
H2	C1	H4	108.614	H2	C1	C12	110.175
H3	C1	H4	108.557	H3	C1	C12	112.025
H4	C1	C12	109.621	C5	C9	H10	111.071
C5	C9	H11	112.662	C5	C9	S14	114.486
H6	C5	H7	107.661	H6	C5	H8	108.158
H6	C5	C9	111.357	H7	C5	H8	107.507
H7	C5	C9	110.059	H8	C5	C9	111.924
C9	S14	C12	98.676	C9	S14	O15	106.887
H10	C9	H11	107.140	H10	C9	S14	102.703
H11	C9	S14	108.086	C12	S14	O15	107.338
H13	C12	S14	108.477	H13	C12	H16	107.287
S14	C12	H16	103.008

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

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.497
2	H	0.174
3	H	0.165
4	H	0.207
5	C	-0.508
6	H	0.181
7	H	0.181
8	H	0.173
9	C	-0.485
10	H	0.203
11	H	0.198
12	C	-0.491
13	H	0.181
14	S	0.711
15	O	-0.590
16	H	0.199

	x	y	z	Total
	-1.939	3.174	-0.654	3.777
CHELPG
AIM
ESP

	x	y	z
x	11.154	0.018	-0.310
y	0.018	9.883	-0.263
z	-0.310	-0.263	8.296

<r²>	228.104
(<r²>)^1/2	15.103

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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