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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	-1733.441065
Energy at 298.15K	-1733.440404
HF Energy	-1733.441065
Nuclear repulsion energy	104.851884

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2302	2200	0.03
2	Σ	478	456	15.59
3	Π	251	240	4.71
3	Π	251	240	4.71

Atom	x (Å)	y (Å)	z (Å)
Cu1	0.000	0.000	0.764
C2	0.000	0.000	-1.082
N3	0.000	0.000	-2.237

	Cu1	C2	N3
Cu1		1.8463	3.0011
C2	1.8463		1.1547
N3	3.0011	1.1547

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

using model chemistry: wB97X-D/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	-1733.337722
Energy at 298.15K	-1733.336889
HF Energy	-1733.337722
Nuclear repulsion energy	101.903975

Number	Element	Mulliken
1	Cu	0.466
2	C	-0.405
3	N	-0.061

	x	y	z	Total
	0.000	0.000	7.306	7.306
CHELPG
AIM
ESP

<r²>	74.734
(<r²>)^1/2	8.645

	Cu1	C2	N3
Cu1		1.9173	3.0709
C2	1.9173		1.1536
N3	3.0709	1.1536

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

State 1 (1Σ)

State 2 (3Π)

State 1 (¹Σ)

State 2 (³Π)