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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	-692.667400
Energy at 298.15K	-692.666787
HF Energy	-692.430593
Nuclear repulsion energy	60.966832

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2128	2128	3.07
2	Σ	279	279	68.81
3	Π	81	81	7.30
3	Π	81	81	7.30

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.309
C2	0.000	0.000	-1.284
N3	0.000	0.000	-2.454

	K1	C2	N3
K1		2.5928	3.7628
C2	2.5928		1.1700
N3	3.7628	1.1700

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

using model chemistry: B2PLYP=FULL/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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-692.669641
Energy at 298.15K
HF Energy	-692.435476
Nuclear repulsion energy	64.423311

	hartrees
Energy at 0K	-692.673205
Energy at 298.15K	-692.673052
HF Energy	-692.437498
Nuclear repulsion energy	68.486949

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		3.6159	2.4388
C2	3.6159		1.1771
N3	2.4388	1.1771

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		2.7484	2.5447
C2	2.7484		1.1772
N3	2.5447	1.1772