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	hartrees
Energy at 0K	-1680.195350
Energy at 298.15K	-1680.198219
Nuclear repulsion energy	79.918832

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3047	2889	21.28
2	A₁	1272	1207	51.46
3	A₁	670	635	18.24
4	E	3122	2961	7.31
4	E	3122	2961	7.30
5	E	1454	1379	0.37
5	E	1454	1379	0.37
6	E	692	656	79.47
6	E	692	656	79.48

Atom	x (Å)	y (Å)	z (Å)
Cu1	0.000	0.000	0.456
C2	0.000	0.000	-1.338
H3	0.000	1.022	-1.737
H4	0.885	-0.511	-1.737
H5	-0.885	-0.511	-1.737

	Cu1	C2	H3	H4	H5
Cu1		1.7942	2.4200	2.4200	2.4200
C2	1.7942		1.0974	1.0974	1.0974
H3	2.4200	1.0974		1.7704	1.7704
H4	2.4200	1.0974	1.7704		1.7704
H5	2.4200	1.0974	1.7704	1.7704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cu1	C2	H3	111.340	Cu1	C2	H4	111.340
Cu1	C2	H5	111.340	H3	C2	H4	107.540
H3	C2	H5	107.540	H4	C2	H5	107.540

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

using model chemistry: mPW1PW91/6-31G*

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	0.267
2	C	-0.810
3	H	0.181
4	H	0.181
5	H	0.181

	x	y	z	Total
	0.000	0.000	1.881	1.881
CHELPG
AIM
ESP

	x	y	z
x	6.827	0.000	0.000
y	0.000	6.829	-0.000
z	0.000	-0.000	9.164

<r²>	41.859
(<r²>)^1/2	6.470

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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