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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	-1724.699861
Energy at 298.15K	-1724.698717
HF Energy	-1724.699861
Nuclear repulsion energy	110.789762

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2320	2197	0.32
2	Σ	569	539	5.06
3	Π	79	75	12.92
4	Π	79	75	12.92

Atom	x (Å)	y (Å)	z (Å)
Cu1	0.000	0.000	0.720
C2	0.000	0.000	-0.979
N3	0.000	0.000	-2.144

	Cu1	C2	N3
Cu1		1.6992	2.8636
C2	1.6992		1.1644
N3	2.8636	1.1644

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

using model chemistry: M06-2X/3-21G*

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	-1724.708319
Energy at 298.15K	-1724.707775
HF Energy	-1724.708319
Nuclear repulsion energy	102.479810

Number	Element	Mulliken
1	Cu	0.554
2	C	-0.101
3	N	-0.454

	x	y	z	Total
	0.000	0.000	6.407	6.407
CHELPG
AIM
ESP

<r²>	68.900
(<r²>)^1/2	8.301

	Cu1	C2	N3
Cu1		1.9015	3.0684
C2	1.9015		1.1669
N3	3.0684	1.1669

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

using model chemistry: M06-2X/3-21G*

States and conformations

State 1 (1Σ)

State 2 (3Π)

State 1 (¹Σ)

State 2 (³Π)