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	hartrees
Energy at 0K	-40.508361
Energy at 298.15K
HF Energy	-40.508361
Nuclear repulsion energy	13.409461

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
H2	C1	D3	109.481	H2	C1	D4	109.481
H2	C1	D5	109.481	D3	C1	D4	109.461
D3	C1	D5	109.461	D4	C1	D5	109.461

Number	Element	Mulliken
1	C	-0.646
2	H	0.162
3	H	0.162
4	H	0.162
5	H	0.162

All results from a given calculation for CHD₃ (methane-d3)

using model chemistry: wB97X-D/cc-pVDZ

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	2.025	0.000	0.000
y	0.000	2.024	-0.000
z	0.000	-0.000	2.024

<r²>	10.014
(<r²>)^1/2	3.165

All results from a given calculation for CHD3 (methane-d3)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for CHD₃ (methane-d3)