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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	-1731.319725
Energy at 298.15K	-1731.318929
HF Energy	-1731.319725
Nuclear repulsion energy	101.056381

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2463	2228	1.28
2	Σ	401	362	30.79
3	Π	229	207	3.33
3	Π	229	207	3.33

Atom	x (Å)	y (Å)	z (Å)
Cu1	0.000	0.000	0.798
C2	0.000	0.000	-1.167
N3	0.000	0.000	-2.304

	Cu1	C2	N3
Cu1		1.9648	3.1013
C2	1.9648		1.1365
N3	3.1013	1.1365

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

using model chemistry: HF/daug-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	-1731.283326
Energy at 298.15K	-1731.282470
HF Energy	-1731.283326
Nuclear repulsion energy	98.691198

Number	Element	Mulliken
1	Cu	0.038
2	C	0.388
3	N	-0.426

	x	y	z	Total
	0.000	0.000	8.699	8.699
CHELPG
AIM
ESP

<r²>	79.696
(<r²>)^1/2	8.927

	Cu1	C2	N3
Cu1		2.0353	3.1708
C2	2.0353		1.1356
N3	3.1708	1.1356

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

State 1 (1Σ)

State 2 (3Π)

State 1 (¹Σ)

State 2 (³Π)