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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	-688.938956
Energy at 298.15K	-688.938177
HF Energy	-688.861780
Nuclear repulsion energy	60.414608

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2077	2077	10.09
2	Σ	275	275	48.02
3	Π	39	39	18.15
3	Π	39	39	18.15

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.319
C2	0.000	0.000	-1.288
N3	0.000	0.000	-2.475

	K1	C2	N3
K1		2.6070	3.7940
C2	2.6070		1.1870
N3	3.7940	1.1870

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

using model chemistry: B2PLYP=FULL/3-21G*

States and conformations

Conformer 1 (C*V)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
K1	C2	N3	180.000		K1	N3	C2	0.000
C2	K1	N3	0.000