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	hartrees
Energy at 0K	-1680.155161
Energy at 298.15K	-1680.157947
HF Energy	-1679.912946
Nuclear repulsion energy	76.769254

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3049	2926	17.94
2	A₁	1138	1092	60.00
3	A₁	547	525	7.70
4	E	3145	3017	5.38
4	E	3145	3017	5.39
5	E	1457	1398	0.15
5	E	1457	1398	0.15
6	E	676	648	60.59
6	E	676	648	60.59

Atom	x (Å)	y (Å)	z (Å)
Cu1	0.000	0.000	0.471
C2	0.000	0.000	-1.393
H3	0.000	1.023	-1.771
H4	0.886	-0.512	-1.771
H5	-0.886	-0.512	-1.771

	Cu1	C2	H3	H4	H5
Cu1		1.8642	2.4653	2.4653	2.4653
C2	1.8642		1.0913	1.0913	1.0913
H3	2.4653	1.0913		1.7727	1.7727
H4	2.4653	1.0913	1.7727		1.7727
H5	2.4653	1.0913	1.7727	1.7727

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cu1	C2	H3	110.302	Cu1	C2	H4	110.302
Cu1	C2	H5	110.302	H3	C2	H4	108.628
H3	C2	H5	108.628	H4	C2	H5	108.628

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

using model chemistry: B2PLYP/cc-pVTZ

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	0.315
2	C	-0.617
3	H	0.101
4	H	0.101
5	H	0.101

	x	y	z
x	5.896	0.000	0.000
y	0.000	5.897	-0.000
z	0.000	-0.000	9.203

<r²>	44.097
(<r²>)^1/2	6.641

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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