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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	-1732.117901
Energy at 298.15K	-1732.117265
HF Energy	-1731.272445
Nuclear repulsion energy	105.570821

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2100	1998	7.66
2	Σ	481	457	15.65
3	Π	261	248	5.81
3	Π	261	248	5.81

Atom	x (Å)	y (Å)	z (Å)
Cu1	0.000	0.000	0.760
C2	0.000	0.000	-1.062
N3	0.000	0.000	-2.237

	Cu1	C2	N3
Cu1		1.8214	2.9964
C2	1.8214		1.1750
N3	2.9964	1.1750

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

using model chemistry: MP2/Def2TZVPP

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	-1731.954042
Energy at 298.15K	-1731.953155
HF Energy	-1731.241703
Nuclear repulsion energy	100.652384

	Cu1	C2	N3
Cu1		1.9471	3.0748
C2	1.9471		1.1277
N3	3.0748	1.1277

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

using model chemistry: MP2/Def2TZVPP

States and conformations

State 1 (1Σ)

State 2 (3Π)

State 1 (¹Σ)

State 2 (³Π)