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	hartrees
Energy at 0K	-203.888681
Energy at 298.15K	-203.891476
Nuclear repulsion energy	39.819306

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3023	2927	32.34
2	A₁	1157	1121	35.35
3	A₁	545	528	0.87
4	E	3140	3041	18.08
4	E	3140	3041	18.09
5	E	1455	1409	0.68
5	E	1455	1409	0.68
6	E	699	677	63.24
6	E	699	677	63.24

Atom	x (Å)	y (Å)	z (Å)
Cu1	0.000	0.000	0.480
C2	0.000	0.000	-1.430
H3	0.000	1.048	-1.776
H4	0.908	-0.524	-1.776
H5	-0.908	-0.524	-1.776

	Cu1	C2	H3	H4	H5
Cu1		1.9092	2.4871	2.4871	2.4871
C2	1.9092		1.1040	1.1040	1.1040
H3	2.4871	1.1040		1.8157	1.8157
H4	2.4871	1.1040	1.8157		1.8157
H5	2.4871	1.1040	1.8157	1.8157

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cu1	C2	H3	108.278	Cu1	C2	H4	108.278
Cu1	C2	H5	108.278	H3	C2	H4	110.638
H3	C2	H5	110.638	H4	C2	H5	110.638

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

using model chemistry: B3LYP/CEP-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	0.160
2	C	-0.652
3	H	0.164
4	H	0.164
5	H	0.164

	x	y	z	Total
	0.000	0.000	1.361	1.361
CHELPG
AIM
ESP

	x	y	z
x	5.466	0.000	0.000
y	0.000	5.467	-0.000
z	0.000	-0.000	8.834

<r²>	37.993
(<r²>)^1/2	6.164

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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