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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	-1731.281939
Energy at 298.15K	-1731.281163
HF Energy	-1731.281939
Nuclear repulsion energy	101.160536

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2471	2240	0.60
2	Σ	402	364	31.53
3	Π	234	213	4.30
3	Π	234	213	4.30

Atom	x (Å)	y (Å)	z (Å)
Cu1	0.000	0.000	0.784
C2	0.000	0.000	-1.138
N3	0.000	0.000	-2.271

	Cu1	C2	N3
Cu1		1.9215	3.0549
C2	1.9215		1.1334
N3	3.0549	1.1334

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

using model chemistry: HF/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	-1731.244001
Energy at 298.15K	-1731.243173
HF Energy	-1731.244001
Nuclear repulsion energy	98.758033

Number	Element	Mulliken
1	Cu	0.487
2	C	-0.344
3	N	-0.142

	x	y	z	Total
	0.000	0.000	8.700	8.700
CHELPG
AIM
ESP

<r²>	79.487
(<r²>)^1/2	8.916

	Cu1	C2	N3
Cu1		1.9968	3.1317
C2	1.9968		1.1349
N3	3.1317	1.1349

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

using model chemistry: HF/Def2TZVPP

States and conformations

State 1 (1Σ)

State 2 (3Π)

State 1 (¹Σ)

State 2 (³Π)