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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C*V	¹Σ
2	1	yes	CS	³Π

	hartrees
Energy at 0K	-1734.149909
Energy at 298.15K	-1734.149233
HF Energy	-1734.149909
Nuclear repulsion energy	104.912155

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2170	2139	1.13
2	Σ	457	451	7.93
3	Π	251	248	4.38
3	Π	251	248	4.38

Atom	x (Å)	y (Å)	z (Å)
Cu1	0.000	0.000	0.763
C2	0.000	0.000	-1.074
N3	0.000	0.000	-2.241

	Cu1	C2	N3
Cu1		1.8368	3.0047
C2	1.8368		1.1679
N3	3.0047	1.1679

All results from a given calculation for CuCN (Copper cyanide)

using model chemistry: B97D3/cc-pVTZ

States and conformations

State 1 (¹Σ)

State 2 (³Π)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-1734.038094
Energy at 298.15K
HF Energy	-1734.038094
Nuclear repulsion energy	100.082331

Number	Element	Mulliken
1	Cu	0.387
2	C	-0.321
3	N	-0.067

	x	y	z	Total
	0.000	0.000	6.644	6.644
CHELPG
AIM
ESP

	x	y	z
x	4.203	0.000	-0.001
y	0.000	4.203	0.001
z	-0.001	0.001	8.541

<r²>	74.676
(<r²>)^1/2	8.642

All results from a given calculation for CuCN (Copper cyanide)

using model chemistry: B97D3/cc-pVTZ

States and conformations

State 1 (1Σ)

State 2 (3Π)

State 1 (¹Σ)

State 2 (³Π)