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	hartrees
Energy at 0K	-1678.285447
Energy at 298.15K	-1678.288171
Nuclear repulsion energy	73.515185

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3156	2853	93.70
2	A₁	1226	1108	29.67
3	A₁	482	436	10.48
4	E	3237	2927	28.23
4	E	3237	2927	28.23
5	E	1575	1424	0.37
5	E	1575	1424	0.37
6	E	655	592	89.63
6	E	655	592	89.63

Atom	x (Å)	y (Å)	z (Å)
Cu1	0.000	0.000	0.503
C2	0.000	0.000	-1.496
H3	0.000	1.020	-1.872
H4	0.883	-0.510	-1.872
H5	-0.883	-0.510	-1.872

	Cu1	C2	H3	H4	H5
Cu1		1.9998	2.5852	2.5852	2.5852
C2	1.9998		1.0867	1.0867	1.0867
H3	2.5852	1.0867		1.7661	1.7661
H4	2.5852	1.0867	1.7661		1.7661
H5	2.5852	1.0867	1.7661	1.7661

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cu1	C2	H3	110.234	Cu1	C2	H4	110.234
Cu1	C2	H5	110.234	H3	C2	H4	108.697
H3	C2	H5	108.697	H4	C2	H5	108.697

All results from a given calculation for CuCH₃ (monomethyl copper)

using model chemistry: HF/6-31+G**

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	Cu	0.320
2	C	-0.666
3	H	0.115
4	H	0.115
5	H	0.115

	x	y	z	Total
	0.000	0.000	3.776	3.776
CHELPG
AIM
ESP

<r²>	47.242
(<r²>)^1/2	6.873

All results from a given calculation for CuCH3 (monomethyl copper)

using model chemistry: HF/6-31+G**

States and conformations

All results from a given calculation for CuCH₃ (monomethyl copper)