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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	-1734.152980
Energy at 298.15K	-1734.152294
HF Energy	-1734.152980
Nuclear repulsion energy	104.903795

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2168	2135	0.35
2	Σ	456	449	7.78
3	Π	248	244	3.43
3	Π	248	244	3.43

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		1.8374	3.0047
C2	1.8374		1.1673
N3	3.0047	1.1673

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

using model chemistry: B97D3/aug-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	-1734.040159
Energy at 298.15K
HF Energy	-1734.040159
Nuclear repulsion energy	100.065587

Number	Element	Mulliken
1	Cu	0.433
2	C	-0.181
3	N	-0.252

	x	y	z	Total
	0.000	0.000	6.732	6.732
CHELPG
AIM
ESP

<r²>	74.922
(<r²>)^1/2	8.656

	Cu1	C2	N3
Cu1		1.9678	3.1362
C2	1.9678		1.1684
N3	3.1362	1.1684

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

State 1 (1Σ)

State 2 (3Π)

State 1 (¹Σ)

State 2 (³Π)