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	hartrees
Energy at 0K	-1680.092377
Energy at 298.15K	-1680.095251
Nuclear repulsion energy	80.649650

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3009	2893	14.29
2	A₁	1212	1165	49.86
3	A₁	707	680	22.20
4	E	3093	2973	4.79
4	E	3093	2973	4.79
5	E	1423	1368	0.96
5	E	1423	1368	0.97
6	E	678	651	76.59
6	E	678	651	76.60

Atom	x (Å)	y (Å)	z (Å)
Cu1	0.000	0.000	0.451
C2	0.000	0.000	-1.324
H3	0.000	1.026	-1.714
H4	0.889	-0.513	-1.714
H5	-0.889	-0.513	-1.714

	Cu1	C2	H3	H4	H5
Cu1		1.7753	2.3962	2.3962	2.3962
C2	1.7753		1.0977	1.0977	1.0977
H3	2.3962	1.0977		1.7772	1.7772
H4	2.3962	1.0977	1.7772		1.7772
H5	2.3962	1.0977	1.7772	1.7772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cu1	C2	H3	110.815	Cu1	C2	H4	110.815
Cu1	C2	H5	110.815	H3	C2	H4	108.095
H3	C2	H5	108.095	H4	C2	H5	108.095

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

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.766
3	H	0.150
4	H	0.150
5	H	0.150

	x	y	z	Total
	0.000	0.000	1.702	1.702
CHELPG
AIM
ESP

	x	y	z
x	6.745	0.000	0.000
y	0.000	6.747	-0.001
z	0.000	-0.001	8.981

<r²>	41.241
(<r²>)^1/2	6.422

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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