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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	-688.159353
Energy at 298.15K	-688.158626
HF Energy	-687.955358
Nuclear repulsion energy	59.605450

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2137	2044	4.38
2	Σ	269	257	47.85
3	Π	54	52	19.95
3	Π	54	52	19.95

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.344
C2	0.000	0.000	-1.326
N3	0.000	0.000	-2.511

	K1	C2	N3
K1		2.6705	3.8552
C2	2.6705		1.1848
N3	3.8552	1.1848

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

using model chemistry: CCD/3-21G*

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	-688.163184
Energy at 298.15K
HF Energy	-687.967692
Nuclear repulsion energy	63.307756

	hartrees
Energy at 0K	-688.168681
Energy at 298.15K	-688.168523
HF Energy	-687.967313
Nuclear repulsion energy	66.931783

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		3.6813	2.4899
C2	3.6813		1.1914
N3	2.4899	1.1914

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		2.8364	2.6022
C2	2.8364		1.1938
N3	2.6022	1.1938