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	hartrees
Energy at 0K	-1680.484317
Energy at 298.15K	-1680.487068
HF Energy	-1680.484317
Nuclear repulsion energy	76.225052

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3036	2923	21.47
2	A₁	1121	1079	43.90
3	A₁	521	502	3.43
4	E	3131	3014	5.72
4	E	3131	3014	5.72
5	E	1444	1390	0.03
5	E	1444	1390	0.03
6	E	668	643	49.31
6	E	668	643	49.32

Atom	x (Å)	y (Å)	z (Å)
Cu1	0.000	0.000	0.480
C2	0.000	0.000	-1.420
H3	0.000	1.024	-1.798
H4	0.887	-0.512	-1.798
H5	-0.887	-0.512	-1.798

	Cu1	C2	H3	H4	H5
Cu1		1.9004	2.4979	2.4979	2.4979
C2	1.9004		1.0919	1.0919	1.0919
H3	2.4979	1.0919		1.7744	1.7744
H4	2.4979	1.0919	1.7744		1.7744
H5	2.4979	1.0919	1.7744	1.7744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cu1	C2	H3	110.239	Cu1	C2	H4	110.239
Cu1	C2	H5	110.239	H3	C2	H4	108.693
H3	C2	H5	108.693	H4	C2	H5	108.693

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

using model chemistry: B3LYP/Def2TZVPP

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	0.052
2	C	-0.378
3	H	0.108
4	H	0.108
5	H	0.108

	x	y	z	Total
	0.000	0.000	1.749	1.749
CHELPG
AIM
ESP

	x	y	z
x	5.293	0.000	0.000
y	0.000	5.294	-0.000
z	0.000	-0.000	8.975

<r²>	44.702
(<r²>)^1/2	6.686

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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