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	hartrees
Energy at 0K	-1680.148540
Energy at 298.15K	-1680.151386
Nuclear repulsion energy	79.879460

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2928	2905	16.37
2	A₁	1225	1215	65.98
3	A₁	663	658	7.29
4	E	2997	2974	8.77
4	E	2997	2974	8.78
5	E	1383	1372	0.44
5	E	1383	1372	0.44
6	E	676	671	55.42
6	E	676	671	55.41

Atom	x (Å)	y (Å)	z (Å)
Cu1	0.000	0.000	0.456
C2	0.000	0.000	-1.338
H3	0.000	1.034	-1.730
H4	0.895	-0.517	-1.730
H5	-0.895	-0.517	-1.730

	Cu1	C2	H3	H4	H5
Cu1		1.7936	2.4178	2.4178	2.4178
C2	1.7936		1.1055	1.1055	1.1055
H3	2.4178	1.1055		1.7902	1.7902
H4	2.4178	1.1055	1.7902		1.7902
H5	2.4178	1.1055	1.7902	1.7902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cu1	C2	H3	110.776	Cu1	C2	H4	110.776
Cu1	C2	H5	110.776	H3	C2	H4	108.136
H3	C2	H5	108.136	H4	C2	H5	108.136

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

using model chemistry: BLYP/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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Number	Element	Mulliken
1	Cu	0.192
2	C	-0.528
3	H	0.112
4	H	0.112
5	H	0.112

	x	y	z	Total
	0.000	0.000	1.060	1.060
CHELPG
AIM
ESP

	x	y	z
x	7.179	0.000	0.000
y	0.000	7.181	-0.001
z	0.000	-0.001	9.504

<r²>	42.269
(<r²>)^1/2	6.501

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

using model chemistry: BLYP/6-31G**

States and conformations

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