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	hartrees
Energy at 0K	-1671.824434
Energy at 298.15K	-1671.827384
Nuclear repulsion energy	83.626460

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2906	2880	39.26
2	A₁	1371	1359	28.26
3	A₁	804	796	3.70
4	E	2946	2919	18.13
4	E	2946	2919	18.13
5	E	1398	1385	0.01
5	E	1397	1385	0.01
6	E	711	704	69.80
6	E	711	704	69.80

Atom	x (Å)	y (Å)	z (Å)
Cu1	0.000	0.000	0.433
C2	0.000	0.000	-1.255
H3	0.000	1.029	-1.676
H4	0.891	-0.514	-1.676
H5	-0.891	-0.514	-1.676

	Cu1	C2	H3	H4	H5
Cu1		1.6882	2.3462	2.3462	2.3462
C2	1.6882		1.1113	1.1113	1.1113
H3	2.3462	1.1113		1.7818	1.7818
H4	2.3462	1.1113	1.7818		1.7818
H5	2.3462	1.1113	1.7818	1.7818

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cu1	C2	H3	112.229	Cu1	C2	H4	112.229
Cu1	C2	H5	112.229	H3	C2	H4	106.578
H3	C2	H5	106.578	H4	C2	H5	106.578

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

using model chemistry: PBEPBE/3-21G

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	0.367
2	C	-1.057
3	H	0.230
4	H	0.230
5	H	0.230

	x	y	z	Total
	0.000	-0.000	0.986	0.986
CHELPG
AIM
ESP

	x	y	z
x	7.948	0.000	0.000
y	0.000	7.949	-0.001
z	0.000	-0.001	9.884

<r²>	40.506
(<r²>)^1/2	6.364

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

using model chemistry: PBEPBE/3-21G

States and conformations

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