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	hartrees
Energy at 0K	-1672.156122
Energy at 298.15K	-1672.159089
HF Energy	-1672.156122
Nuclear repulsion energy	82.900615

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3055	2895	22.92
2	A₁	1416	1342	11.53
3	A₁	787	746	10.13
4	E	3105	2943	4.83
4	E	3105	2943	4.85
5	E	1472	1395	0.12
5	E	1472	1395	0.12
6	E	733	694	73.69
6	E	733	694	73.64

Atom	x (Å)	y (Å)	z (Å)
Cu1	0.000	0.000	0.442
C2	0.000	0.000	-1.290
H3	0.000	1.020	-1.689
H4	0.884	-0.510	-1.689
H5	-0.884	-0.510	-1.689

	Cu1	C2	H3	H4	H5
Cu1		1.7311	2.3619	2.3619	2.3619
C2	1.7311		1.0957	1.0957	1.0957
H3	2.3619	1.0957		1.7675	1.7675
H4	2.3619	1.0957	1.7675		1.7675
H5	2.3619	1.0957	1.7675	1.7675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cu1	C2	H3	111.350	Cu1	C2	H4	111.350
Cu1	C2	H5	111.350	H3	C2	H4	107.528
H3	C2	H5	107.528	H4	C2	H5	107.528

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

using model chemistry: wB97X-D/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	0.393
2	C	-1.081
3	H	0.230
4	H	0.230
5	H	0.230

	x	y	z	Total
	0.000	0.000	1.363	1.363
CHELPG
AIM
ESP

	x	y	z
x	8.198	0.000	0.000
y	0.000	8.204	-0.002
z	0.000	-0.002	10.114

<r²>	40.775
(<r²>)^1/2	6.386

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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