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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	-691.692613
Energy at 298.15K
HF Energy	-691.692613
Nuclear repulsion energy	62.429109

	hartrees
Energy at 0K	-692.846978
Energy at 298.15K
HF Energy	-692.846978
Nuclear repulsion energy	65.114454

	hartrees
Energy at 0K	-692.862437
Energy at 298.15K	-692.862323
HF Energy	-692.862437
Nuclear repulsion energy	69.021288

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2152	2152	28.05
2	A'	315	315	70.64
3	A'	162	162	9.70

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

using model chemistry: B1B95/6-311+G(3df,2p)

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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Atom	x (Å)	y (Å)
K1	0.000	1.037
C2	0.623	-1.606
N3	-0.534	-1.439

	K1	C2	N3
K1		2.7159	2.5326
C2	2.7159		1.1685
N3	2.5326	1.1685

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
K1	C2	N3	68.489		K1	N3	C2	86.091
C2	K1	N3	25.420

Number	Element	Mulliken
1	K	0.897
2	C	-0.188
3	N	-0.709