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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	-1733.144818
Energy at 298.15K	-1733.144165
HF Energy	-1733.144818
Nuclear repulsion energy	104.620686

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2299	2190	0.19
2	Σ	468	446	15.82
3	Π	259	247	5.02
3	Π	259	247	5.02

Atom	x (Å)	y (Å)	z (Å)
Cu1	0.000	0.000	0.765
C2	0.000	0.000	-1.080
N3	0.000	0.000	-2.245

	Cu1	C2	N3
Cu1		1.8449	3.0099
C2	1.8449		1.1650
N3	3.0099	1.1650

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

using model chemistry: wB97X-D/6-31+G**

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	-1733.037624
Energy at 298.15K	-1733.036804
HF Energy	-1733.037624
Nuclear repulsion energy	101.571324

Number	Element	Mulliken
1	Cu	0.292
2	C	0.208
3	N	-0.499

	x	y	z	Total
	0.000	0.000	7.406	7.406
CHELPG
AIM
ESP

<r²>	75.340
(<r²>)^1/2	8.680

	Cu1	C2	N3
Cu1		1.9184	3.0822
C2	1.9184		1.1637
N3	3.0822	1.1637

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

using model chemistry: wB97X-D/6-31+G**

States and conformations

State 1 (1Σ)

State 2 (3Π)

State 1 (¹Σ)

State 2 (³Π)