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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	-688.931568
Energy at 298.15K	-688.931028
HF Energy	-688.855335
Nuclear repulsion energy	60.439187

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2075	1976	6.87
2	Σ	280	266	44.10
3	Π	102	97	19.48
3	Π	102	97	19.48

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.318
C2	0.000	0.000	-1.287
N3	0.000	0.000	-2.474

	K1	C2	N3
K1		2.6045	3.7920
C2	2.6045		1.1875
N3	3.7920	1.1875

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

using model chemistry: B2PLYP=FULL/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	-688.932619
Energy at 298.15K
HF Energy	-688.859662
Nuclear repulsion energy	63.729659

	hartrees
Energy at 0K	-688.937330
Energy at 298.15K	-688.937182
HF Energy	-688.861325
Nuclear repulsion energy	67.412613

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		3.6544	2.4607
C2	3.6544		1.1936
N3	2.4607	1.1936

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		2.7701	2.5985
C2	2.7701		1.1981
N3	2.5985	1.1981