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	hartrees
Energy at 0K	-40.501852
Energy at 298.15K
HF Energy	-40.501852
Nuclear repulsion energy

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
H2	0.000	0.000	1.080
H3	0.000	1.018	-0.360
H4	0.882	-0.509	-0.360
H5	-0.882	-0.509	-0.360

	C1	H2	H3	H4	H5
C1		1.0800	1.0802	1.0802	1.0802
H2	1.0800		1.7639	1.7639	1.7639
H3	1.0802	1.7639		1.7638	1.7638
H4	1.0802	1.7639	1.7638		1.7638
H5	1.0802	1.7639	1.7638	1.7638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
D2	C1	H3	109.480	D2	C1	H4	109.480
D2	C1	H5	109.480	H3	C1	H4	109.462
H3	C1	H5	109.462	H4	C1	H5	109.462

Number	Element	Mulliken
1	C	-0.695
2	H	0.174
3	H	0.174
4	H	0.174
5	H	0.174

All results from a given calculation for CH₃D (methane-d)

using model chemistry: wB97X-D/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
You are here: Calculated > Energy > Optimized > Energy

	x	y	z
x	1.850	0.000	0.000
y	0.000	1.850	-0.000
z	0.000	-0.000	1.850

<r²>	9.904
(<r²>)^1/2	3.147

All results from a given calculation for CH3D (methane-d)

using model chemistry: wB97X-D/6-31G*

States and conformations

All results from a given calculation for CH₃D (methane-d)