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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	-1733.044469
Energy at 298.15K	-1733.043848
HF Energy	-1733.044469
Nuclear repulsion energy	105.572988

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2170	2144	0.72
2	Σ	476	470	6.77
3	Π	268	265	3.73
3	Π	268	265	3.73

Atom	x (Å)	y (Å)	z (Å)
Cu1	0.000	0.000	0.760
C2	0.000	0.000	-1.065
N3	0.000	0.000	-2.235

	Cu1	C2	N3
Cu1		1.8243	2.9945
C2	1.8243		1.1702
N3	2.9945	1.1702

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

using model chemistry: PBEPBE/Def2TZVPP

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	-1732.945128
Energy at 298.15K	-1732.943989
HF Energy	-1732.945128
Nuclear repulsion energy	101.237433

Number	Element	Mulliken
1	Cu	0.006
2	C	-0.040
3	N	0.034

	x	y	z	Total
	0.000	0.000	6.469	6.469
CHELPG
AIM
ESP

<r²>	74.204
(<r²>)^1/2	8.614

	Cu1	C2	N3
Cu1		1.9116	3.0827
C2	1.9116		1.1712
N3	3.0827	1.1712

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

State 1 (1Σ)

State 2 (3Π)

State 1 (¹Σ)

State 2 (³Π)