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	hartrees
Energy at 0K	-1680.309766
Energy at 298.15K	-1680.312551
Nuclear repulsion energy	76.692975

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3064	2916	29.04
2	A₁	1144	1089	31.41
3	A₁	548	521	4.75
4	E	3171	3018	5.44
4	E	3171	3018	5.44
5	E	1453	1383	0.05
5	E	1453	1383	0.05
6	E	683	650	60.95
6	E	683	650	60.97

Atom	x (Å)	y (Å)	z (Å)
Cu1	0.000	0.000	0.478
C2	0.000	0.000	-1.420
H3	0.000	1.033	-1.776
H4	0.895	-0.517	-1.776
H5	-0.895	-0.517	-1.776

	Cu1	C2	H3	H4	H5
Cu1		1.8977	2.4790	2.4790	2.4790
C2	1.8977		1.0929	1.0929	1.0929
H3	2.4790	1.0929		1.7901	1.7901
H4	2.4790	1.0929	1.7901		1.7901
H5	2.4790	1.0929	1.7901	1.7901

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cu1	C2	H3	108.982	Cu1	C2	H4	108.982
Cu1	C2	H5	108.982	H3	C2	H4	109.956
H3	C2	H5	109.956	H4	C2	H5	109.956

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

using model chemistry: mPW1PW91/6-31+G**

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	0.218
2	C	-0.717
3	H	0.166
4	H	0.166
5	H	0.166

	x	y	z	Total
	0.000	0.000	1.994	1.994
CHELPG
AIM
ESP

	x	y	z
x	5.671	0.000	0.000
y	0.000	5.673	0.001
z	0.000	0.001	8.772

<r²>	44.307
(<r²>)^1/2	6.656

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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