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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	-1733.103499
Energy at 298.15K
HF Energy	-1733.103499
Nuclear repulsion energy	109.157549

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2159	2141	0.11
2	Σ	586	582	4.23
3	Π	127i	126i	6.79
3	Π	127i	126i	6.79

Atom	x (Å)	y (Å)	z (Å)
Cu1	0.000	0.000	0.736
C2	0.000	0.000	-1.007
N3	0.000	0.000	-2.188

	Cu1	C2	N3
Cu1		1.7435	2.9241
C2	1.7435		1.1806
N3	2.9241	1.1806

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

using model chemistry: BLYP/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	-1733.028690
Energy at 298.15K
HF Energy	-1733.028690
Nuclear repulsion energy	103.291071

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2159	2141	24.15
2	Σ	443	439	36.60
3	Π	223i	221i	22.71
3	Π	223i	221i	22.71

Number	Element	Mulliken
1	Cu	0.328
2	C	0.148
3	N	-0.476

	x	y	z	Total
	0.000	0.000	6.231	6.231
CHELPG
AIM
ESP

<r²>	70.308
(<r²>)^1/2	8.385

	Cu1	C2	N3
Cu1		1.8725	3.0525
C2	1.8725		1.1800
N3	3.0525	1.1800

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

using model chemistry: BLYP/6-31G*

States and conformations

State 1 (1Σ)

State 2 (3Π)

State 1 (¹Σ)

State 2 (³Π)