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	hartrees
Energy at 0K	-553.233769
Energy at 298.15K
HF Energy	-553.233769
Nuclear repulsion energy	182.510196

Atom	x (Å)	y (Å)	z (Å)
S1	0.258	0.435	0.000
O2	-1.094	1.082	0.000
C3	0.258	-0.795	1.362
C4	0.258	-0.795	-1.362
H5	1.180	-1.381	1.327
H6	1.180	-1.381	-1.327
H7	0.208	-0.227	2.292
H8	0.208	-0.227	-2.292
H9	-0.623	-1.432	1.259
H10	-0.623	-1.432	-1.259

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.4990	1.8346	1.8346	2.4307	2.4307	2.3860	2.3860	2.4185	2.4185
O2	1.4990		2.6842	2.6842	3.6055	3.6055	2.9430	2.9430	2.8516	2.8516
C3	1.8346	2.6842		2.7230	1.0931	2.9020	1.0911	3.6975	1.0926	2.8377
C4	1.8346	2.6842	2.7230		2.9020	1.0931	3.6975	1.0911	2.8377	1.0926
H5	2.4307	3.6055	1.0931	2.9020		2.6539	1.7911	3.9208	1.8052	3.1533
H6	2.4307	3.6055	2.9020	1.0931	2.6539		3.9208	1.7911	3.1533	1.8052
H7	2.3860	2.9430	1.0911	3.6975	1.7911	3.9208		4.5836	1.7915	3.8412
H8	2.3860	2.9430	3.6975	1.0911	3.9208	1.7911	4.5836		3.8412	1.7915
H9	2.4185	2.8516	1.0926	2.8377	1.8052	3.1533	1.7915	3.8412		2.5187
H10	2.4185	2.8516	2.8377	1.0926	3.1533	1.8052	3.8412	1.7915	2.5187

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.636	S1	C3	H7	106.499
S1	C3	H9	108.769	S1	C4	H6	109.636
S1	C4	H8	106.499	S1	C4	H10	108.769
O2	S1	C3	106.830	O2	S1	C4	106.830
C3	S1	C4	95.829	H5	C3	H7	110.181
H5	C3	H9	111.368	H6	C4	H8	110.181
H6	C4	H10	111.368	H7	C3	H9	110.256
H8	C4	H10	110.256

Number	Element	Mulliken
1	S	0.704
2	O	-0.593
3	C	-0.421
4	C	-0.421
5	H	0.095
6	H	0.095
7	H	0.146
8	H	0.146
9	H	0.124
10	H	0.124

All results from a given calculation for CH₃SOCH₃ (Dimethyl sulfoxide)

using model chemistry: B97D3/cc-pVQZ

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
You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	2.327	-2.959	0.000	3.764
CHELPG
AIM
ESP

<r²>	102.944
(<r²>)^1/2	10.146

All results from a given calculation for CH3SOCH3 (Dimethyl sulfoxide)

using model chemistry: B97D3/cc-pVQZ

States and conformations

All results from a given calculation for CH₃SOCH₃ (Dimethyl sulfoxide)