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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	-1733.740730
Energy at 298.15K
HF Energy	-1733.740730
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2183	2140	0.22
2	Σ	572	561	6.85
3	Π	131i	128i	9.44
3	Π	131i	128i	9.44

Atom	x (Å)	y (Å)	z (Å)
Cu1	0.000	0.000	0.732
C2	0.000	0.000	-0.998
N3	0.000	0.000	-2.178

	Cu1	C2	N3
Cu1		1.7302	2.9099
C2	1.7302		1.1798
N3	2.9099	1.1798

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

using model chemistry: B97D3/6-31G*

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	-1733.643489
Energy at 298.15K
HF Energy	-1733.643489
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2179	2136	14.56
2	Σ	433	424	33.65
3	Π	244i	239i	32.55
3	Π	244i	240i	32.45

Number	Element	Mulliken
1	Cu	0.366
2	C	0.106
3	N	-0.472

	x	y	z	Total
	0.000	0.000	6.772	6.772
CHELPG
AIM
ESP

<r²>	70.223
(<r²>)^1/2	8.380

	Cu1	C2	N3
Cu1		1.8703	3.0479
C2	1.8703		1.1775
N3	3.0479	1.1775

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

using model chemistry: B97D3/6-31G*

States and conformations

State 1 (1Σ)

State 2 (3Π)

State 1 (¹Σ)

State 2 (³Π)