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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	-691.771206
Energy at 298.15K	-691.770624
HF Energy	-691.439013
Nuclear repulsion energy	60.088085

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2045	1953
2	Σ	290	277
3	Π	88	84
3	Π	88	84

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.326
C2	0.000	0.000	-1.295
N3	0.000	0.000	-2.489

	K1	C2	N3
K1		2.6212	3.8145
C2	2.6212		1.1933
N3	3.8145	1.1933

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

using model chemistry: MP4/6-31G*

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	-691.771021
Energy at 298.15K
HF Energy	-691.444875
Nuclear repulsion energy	63.439194

	hartrees
Energy at 0K	-691.779078
Energy at 298.15K	-691.779001
HF Energy	-691.447463
Nuclear repulsion energy	67.865825

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		3.6705	2.4694
C2	3.6705		1.2012
N3	2.4694	1.2012

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		2.7048	2.5988
C2	2.7048		1.2024
N3	2.5988	1.2024