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	hartrees
Energy at 0K	-631.680817
Energy at 298.15K	-631.691978
HF Energy	-631.680817
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3091	3030	24.84
2	A	3087	3026	28.96
3	A	3074	3014	19.09
4	A	3073	3013	21.96
5	A	3064	3004	2.75
6	A	3063	3003	14.44
7	A	3024	2965	8.99
8	A	3017	2958	18.66
9	A	3001	2942	26.56
10	A	2997	2938	25.00
11	A	1509	1479	2.30
12	A	1506	1476	7.11
13	A	1503	1473	3.50
14	A	1500	1471	9.82
15	A	1476	1447	6.89
16	A	1461	1432	3.57
17	A	1410	1382	3.22
18	A	1400	1373	6.17
19	A	1291	1266	0.12
20	A	1266	1241	6.07
21	A	1246	1222	2.76
22	A	1240	1216	0.91
23	A	1075	1054	13.55
24	A	1063	1043	53.35
25	A	1048	1028	27.69
26	A	1036	1016	22.62
27	A	1007	988	5.08
28	A	971	952	1.24
29	A	961	942	7.20
30	A	789	773	8.96
31	A	757	742	7.55
32	A	627	615	21.46
33	A	541	531	8.73
34	A	456	447	3.55
35	A	349	342	0.52
36	A	297	291	2.09
37	A	281	275	1.33
38	A	223	218	0.65
39	A	201	197	4.97
40	A	190	187	4.25
41	A	118	115	2.45
42	A	65	64	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	1.419	1.518	0.562
H2	2.119	2.335	0.338
H3	0.596	1.934	1.159
H4	1.945	0.765	1.166
C5	-2.270	0.664	-0.099
H6	-2.551	0.272	-1.088
H7	-3.192	0.765	0.492
H8	-1.851	1.670	-0.235
C9	-1.290	-0.268	0.612
H10	-1.764	-1.223	0.882
H11	-0.868	0.164	1.529
C12	0.919	0.875	-0.727
H13	0.194	1.492	-1.278
S14	0.142	-0.805	-0.454
O15	1.086	-1.585	0.452
H16	1.754	0.650	-1.405

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.0994	1.0986	1.0990	3.8440	4.4758	4.6730	3.3695	3.2455	4.2123	2.8280	1.5250	2.2106	2.8384	3.1222	2.1761
H2	1.0994		1.7762	1.7836	4.7171	5.3007	5.5410	4.0663	4.2986	5.2946	3.8801	2.1696	2.6512	3.7941	4.0554	2.4519
H3	1.0986	1.7762		1.7848	3.3780	4.2088	4.0206	2.8289	2.9509	3.9511	2.3266	2.1870	2.5090	3.2105	3.6223	3.0927
H4	1.0990	1.7836	1.7848		4.4020	5.0531	5.1814	4.1465	3.4413	4.2177	2.8992	2.1566	3.0931	2.8879	2.6020	2.5811
C5	3.8440	4.7171	3.3780	4.4020		1.1004	1.0996	1.0984	1.5276	2.1854	2.2057	3.2570	2.8541	2.8459	4.0769	4.2309
H6	4.4758	5.3007	4.2088	5.0531	1.1004		1.7748	1.7808	2.1839	2.5945	3.1130	3.5397	3.0092	2.9680	4.3635	4.3328
H7	4.6730	5.5410	4.0206	5.1814	1.0996	1.7748		1.7738	2.1677	2.4783	2.6153	4.2893	3.8890	3.8043	4.8810	5.2988
H8	3.3695	4.0663	2.8289	4.1465	1.0984	1.7808	1.7738		2.1883	3.1019	2.5193	2.9232	2.3022	3.1847	4.4374	3.9251
C9	3.2455	4.2986	2.9509	3.4413	1.5276	2.1839	2.1677	2.1883		1.0991	1.0981	2.8252	2.9785	1.8640	2.7212	3.7658
H10	4.2123	5.2946	3.9511	4.2177	2.1854	2.5945	2.4783	3.1019	1.0991		1.7732	3.7667	3.9830	2.3644	2.9048	4.5950
H11	2.8280	3.8801	2.3266	2.8992	2.2057	3.1130	2.6153	2.5193	1.0981	1.7732		2.9646	3.2813	2.4266	2.8347	3.9649
C12	1.5250	2.1696	2.1870	2.1566	3.2570	3.5397	4.2893	2.9232	2.8252	3.7667	2.9646		1.0992	1.8711	2.7332	1.0992
H13	2.2106	2.6512	2.5090	3.0931	2.8541	3.0092	3.8890	2.3022	2.9785	3.9830	3.2813	1.0992		2.4403	3.6403	1.7774
S14	2.8384	3.7941	3.2105	2.8879	2.8459	2.9680	3.8043	3.1847	1.8640	2.3644	2.4266	1.8711	2.4403		1.5230	2.3708
O15	3.1222	4.0554	3.6223	2.6020	4.0769	4.3635	4.8810	4.4374	2.7212	2.9048	2.8347	2.7332	3.6403	1.5230		2.9815
H16	2.1761	2.4519	3.0927	2.5811	4.2309	4.3328	5.2988	3.9251	3.7658	4.5950	3.9649	1.0992	1.7774	2.3708	2.9815

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	113.391	C1	C12	S14	113.764
C1	C12	H16	110.278	H2	C1	H3	107.643
H2	C1	H4	108.626	H2	C1	C12	110.349
H3	C1	H4	108.538	H3	C1	C12	112.064
H4	C1	C12	109.534	C5	C9	H10	110.908
C5	C9	H11	113.038	C5	C9	S14	114.210
H6	C5	H7	107.648	H6	C5	H8	108.147
H6	C5	C9	111.348	H7	C5	H8	107.401
H7	C5	C9	110.115	H8	C5	C9	112.000
C9	S14	C12	100.316	C9	S14	O15	107.127
H10	C9	H11	107.090	H10	C9	S14	102.864
H11	C9	S14	108.029	C12	S14	O15	107.375
H13	C12	S14	108.136	H13	C12	H16	107.304
S14	C12	H16	103.310

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

using model chemistry: B97D3/6-31G*

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	-0.472
2	H	0.164
3	H	0.156
4	H	0.197
5	C	-0.482
6	H	0.170
7	H	0.171
8	H	0.166
9	C	-0.458
10	H	0.191
11	H	0.192
12	C	-0.462
13	H	0.171
14	S	0.716
15	O	-0.609
16	H	0.190

	x	y	z	Total
	-2.158	3.113	-0.806	3.873
CHELPG
AIM
ESP

	x	y	z
x	10.937	0.008	-0.271
y	0.008	9.929	-0.310
z	-0.271	-0.310	8.251

<r²>	224.784
(<r²>)^1/2	14.993

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

using model chemistry: B97D3/6-31G*

States and conformations

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