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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	-1733.850001
Energy at 298.15K	-1733.849332
HF Energy	-1733.850001
Nuclear repulsion energy	104.599368

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2172	2134	0.07
2	Σ	452	444	7.60
3	Π	258	254	4.52
3	Π	258	254	4.52

Atom	x (Å)	y (Å)	z (Å)
Cu1	0.000	0.000	0.765
C2	0.000	0.000	-1.072
N3	0.000	0.000	-2.251

	Cu1	C2	N3
Cu1		1.8371	3.0157
C2	1.8371		1.1786
N3	3.0157	1.1786

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

using model chemistry: B97D3/6-31+G**

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	-1733.735427
Energy at 298.15K
HF Energy	-1733.735427
Nuclear repulsion energy	99.411126

Number	Element	Mulliken
1	Cu	0.251
2	C	0.239
3	N	-0.490

	x	y	z	Total
	0.000	0.000	6.684	6.684
CHELPG
AIM
ESP

<r²>	75.399
(<r²>)^1/2	8.683

	Cu1	C2	N3
Cu1		1.9779	3.1577
C2	1.9779		1.1797
N3	3.1577	1.1797

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

using model chemistry: B97D3/6-31+G**

States and conformations

State 1 (1Σ)

State 2 (3Π)

State 1 (¹Σ)

State 2 (³Π)