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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	-1733.252363
Energy at 298.15K
HF Energy	-1733.252363
Nuclear repulsion energy	106.489056

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2310	2210	4.83
2	Σ	518	495	11.49
3	Π	241	231	8.90
3	Π	241	231	8.90

Atom	x (Å)	y (Å)	z (Å)
Cu1	0.000	0.000	0.753
C2	0.000	0.000	-1.058
N3	0.000	0.000	-2.214

	Cu1	C2	N3
Cu1		1.8112	2.9678
C2	1.8112		1.1565
N3	2.9678	1.1565

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

using model chemistry: wB97X-D/6-311G**

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	-1733.161307
Energy at 298.15K
HF Energy	-1733.161307
Nuclear repulsion energy	102.117366

Number	Element	Mulliken
1	Cu	0.710
2	C	-0.415
3	N	-0.296

	x	y	z	Total
	0.000	0.000	7.698	7.698
CHELPG
AIM
ESP

<r²>	72.717
(<r²>)^1/2	8.527

	Cu1	C2	N3
Cu1		1.9100	3.0662
C2	1.9100		1.1562
N3	3.0662	1.1562

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

using model chemistry: wB97X-D/6-311G**

States and conformations

State 1 (1Σ)

State 2 (3Π)

State 1 (¹Σ)

State 2 (³Π)