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	hartrees
Energy at 0K	-203.892241
Energy at 298.15K	-203.895059
Nuclear repulsion energy	39.875984

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2973	2897	32.60
2	A₁	1162	1133	37.31
3	A₁	545	531	1.58
4	E	3093	3014	12.66
4	E	3093	3014	12.67
5	E	1464	1426	0.14
5	E	1464	1426	0.14
6	E	706	688	57.43
6	E	706	688	57.43

Atom	x (Å)	y (Å)	z (Å)
Cu1	0.000	0.000	0.479
C2	0.000	0.000	-1.429
H3	0.000	1.042	-1.775
H4	0.902	-0.521	-1.775
H5	-0.902	-0.521	-1.775

	Cu1	C2	H3	H4	H5
Cu1		1.9087	2.4840	2.4840	2.4840
C2	1.9087		1.0980	1.0980	1.0980
H3	2.4840	1.0980		1.8049	1.8049
H4	2.4840	1.0980	1.8049		1.8049
H5	2.4840	1.0980	1.8049	1.8049

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cu1	C2	H3	108.375	Cu1	C2	H4	108.375
Cu1	C2	H5	108.375	H3	C2	H4	110.545
H3	C2	H5	110.545	H4	C2	H5	110.545

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

using model chemistry: B3LYP/CEP-121G

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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Number	Element	Mulliken
1	Cu	0.277
2	C	-0.741
3	H	0.155
4	H	0.155
5	H	0.155

	x	y	z	Total
	0.000	0.000	1.548	1.548
CHELPG
AIM
ESP

	x	y	z
x	5.665	0.000	0.000
y	0.000	5.665	-0.000
z	0.000	-0.000	8.930

<r²>	38.073
(<r²>)^1/2	6.170

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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