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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	-691.871392
Energy at 298.15K	-691.870778
HF Energy	-691.506139
Nuclear repulsion energy	59.098721

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2048	1951	5.62
2	Σ	258	246	55.21
3	Π	88	84	16.89
3	Π	88	84	16.89

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.361
C2	0.000	0.000	-1.353
N3	0.000	0.000	-2.535

	K1	C2	N3
K1		2.7140	3.8958
C2	2.7140		1.1819
N3	3.8958	1.1819

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

using model chemistry: MP2=FULL/TZVP

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	-691.871841
Energy at 298.15K	-691.871149
HF Energy	-691.514228
Nuclear repulsion energy	62.353968

	hartrees
Energy at 0K	-691.875186
Energy at 298.15K	-691.875024
HF Energy	-691.511650
Nuclear repulsion energy	66.385164

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		3.7453	2.5607
C2	3.7453		1.1846
N3	2.5607	1.1846

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		2.8119	2.6857
C2	2.8119		1.1869
N3	2.6857	1.1869