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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	-691.778900
Energy at 298.15K	-691.778326
HF Energy	-691.439221
Nuclear repulsion energy	60.126612

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2051	1972
2	Σ	291	279
3	Π	90	86
3	Π	90	86

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.325
C2	0.000	0.000	-1.295
N3	0.000	0.000	-2.487

	K1	C2	N3
K1		2.6201	3.8122
C2	2.6201		1.1921
N3	3.8122	1.1921

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

using model chemistry: MP4=FULL/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	-691.778643
Energy at 298.15K
HF Energy	-691.445069
Nuclear repulsion energy	63.474273

	hartrees
Energy at 0K	-691.786707
Energy at 298.15K	-691.786632
HF Energy	-691.447657
Nuclear repulsion energy	67.910816

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		3.6686	2.4686
C2	3.6686		1.2000
N3	2.4686	1.2000

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		2.7032	2.5981
C2	2.7032		1.2013
N3	2.5981	1.2013