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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	-1733.391046
Energy at 298.15K	-1733.390394
HF Energy	-1733.391046
Nuclear repulsion energy	104.694398

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2309	2205	0.01
2	Σ	471	450	18.45
3	Π	257	245	5.01
3	Π	257	245	5.01

Atom	x (Å)	y (Å)	z (Å)
Cu1	0.000	0.000	0.765
C2	0.000	0.000	-1.084
N3	0.000	0.000	-2.240

	Cu1	C2	N3
Cu1		1.8490	3.0046
C2	1.8490		1.1556
N3	3.0046	1.1556

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

using model chemistry: wB97X-D/TZVP

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	-1733.266362
Energy at 298.15K	-1733.265469
HF Energy	-1733.266362
Nuclear repulsion energy	100.144221

Number	Element	Mulliken
1	Cu	0.238
2	C	-0.139
3	N	-0.099

	x	y	z	Total
	0.000	0.000	7.510	7.510
CHELPG
AIM
ESP

<r²>	74.970
(<r²>)^1/2	8.659

	Cu1	C2	N3
Cu1		1.9435	3.1071
C2	1.9435		1.1635
N3	3.1071	1.1635

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

using model chemistry: wB97X-D/TZVP

States and conformations

State 1 (1Σ)

State 2 (3Π)

State 1 (¹Σ)

State 2 (³Π)