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	hartrees
Energy at 0K	-1680.528584
Energy at 298.15K	-1680.531348
HF Energy	-1680.528584
Nuclear repulsion energy	76.191219

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3031	2933	23.65
2	A₁	1122	1086	42.79
3	A₁	523	506	3.62
4	E	3123	3021	5.25
4	E	3123	3021	5.25
5	E	1445	1398	0.00
5	E	1445	1398	0.00
6	E	673	651	50.94
6	E	673	651	50.94

Atom	x (Å)	y (Å)	z (Å)
Cu1	0.000	0.000	0.480
C2	0.000	0.000	-1.421
H3	0.000	1.024	-1.799
H4	0.887	-0.512	-1.799
H5	-0.887	-0.512	-1.799

	Cu1	C2	H3	H4	H5
Cu1		1.9011	2.4990	2.4990	2.4990
C2	1.9011		1.0919	1.0919	1.0919
H3	2.4990	1.0919		1.7741	1.7741
H4	2.4990	1.0919	1.7741		1.7741
H5	2.4990	1.0919	1.7741	1.7741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cu1	C2	H3	110.273	Cu1	C2	H4	110.273
Cu1	C2	H5	110.273	H3	C2	H4	108.658
H3	C2	H5	108.658	H4	C2	H5	108.658

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

using model chemistry: B3LYPultrafine/aug-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	0.210
2	C	-0.893
3	H	0.228
4	H	0.228
5	H	0.228

	x	y	z	Total
	0.000	0.000	1.786	1.786
CHELPG
AIM
ESP

<r²>	44.802
(<r²>)^1/2	6.693

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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