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	hartrees
Energy at 0K	-236.038596
Energy at 298.15K	-236.041380
Nuclear repulsion energy	52.997080

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3038	2920	29.71
2	A₁	1153	1108	16.90
3	A₁	539	518	2.18
4	E	3159	3037	12.04
4	E	3159	3037	12.03
5	E	1469	1412	1.17
5	E	1469	1412	1.17
6	E	693	666	76.09
6	E	693	666	76.09

Atom	x (Å)	y (Å)	z (Å)
Cu1	0.000	0.000	0.483
C2	0.000	0.000	-1.443
H3	0.000	1.043	-1.780
H4	0.904	-0.522	-1.780
H5	-0.904	-0.522	-1.780

	Cu1	C2	H3	H4	H5
Cu1		1.9257	2.4919	2.4919	2.4919
C2	1.9257		1.0965	1.0965	1.0965
H3	2.4919	1.0965		1.8071	1.8071
H4	2.4919	1.0965	1.8071		1.8071
H5	2.4919	1.0965	1.8071	1.8071

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cu1	C2	H3	107.918	Cu1	C2	H4	107.918
Cu1	C2	H5	107.918	H3	C2	H4	110.979
H3	C2	H5	110.979	H4	C2	H5	110.979

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

using model chemistry: B3LYP/LANL2DZ

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	0.202
2	C	-0.871
3	H	0.223
4	H	0.223
5	H	0.223

	x	y	z	Total
	0.000	0.000	1.650	1.650
CHELPG
AIM
ESP

	x	y	z
x	5.390	0.000	0.000
y	0.000	5.391	-0.001
z	0.000	-0.001	8.628

<r²>	42.286
(<r²>)^1/2	6.503

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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