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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C*V	¹Σ
1	2	no	C*V	¹Σ
1	3	yes	CS	¹A^'

	hartrees
Energy at 0K	-691.915126
Energy at 298.15K	-691.914508
HF Energy	-691.448474
Nuclear repulsion energy	60.943767

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2133	2133
2	Σ	292	292
3	Π	75	75
3	Π	75	75

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.306
C2	0.000	0.000	-1.274
N3	0.000	0.000	-2.453

	K1	C2	N3
K1		2.5806	3.7597
C2	2.5806		1.1791
N3	3.7597	1.1791

All results from a given calculation for KCN (Potassium cyanide)

using model chemistry: CCSD(T)/6-31G(2df,p)

States and conformations

Conformer 1 (C*V)

Conformer 2 (C*V)

Conformer 3 (CS)

	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	-691.917215
Energy at 298.15K
HF Energy	-691.456376
Nuclear repulsion energy	64.570337

	hartrees
Energy at 0K	-691.924908
Energy at 298.15K	-691.924832
HF Energy	-691.459381
Nuclear repulsion energy	68.986501

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
K1	C2	N3	180.000		K1	N3	C2	0.000
C2	K1	N3	0.000

	K1	C2	N3
K1		3.6047	2.4180
C2	3.6047		1.1867
N3	2.4180	1.1867

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
K1	C2	N3	0.000		K1	N3	C2	180.000
C2	K1	N3	0.000

	K1	C2	N3
K1		2.6703	2.5419
C2	2.6703		1.1879
N3	2.5419	1.1879