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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	-688.163885
Energy at 298.15K	-688.163336
HF Energy	-687.946013
Nuclear repulsion energy	59.566077

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1928	1841	13.04
2	Σ	276	264	43.35
3	Π	101	96	21.40
3	Π	101	96	21.40

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.337
C2	0.000	0.000	-1.306
N3	0.000	0.000	-2.510

	K1	C2	N3
K1		2.6432	3.8477
C2	2.6432		1.2045
N3	3.8477	1.2045

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

using model chemistry: MP2=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	-688.161870
Energy at 298.15K
HF Energy	-687.954640
Nuclear repulsion energy	62.868570

	hartrees
Energy at 0K	-688.168876
Energy at 298.15K	-688.168748
HF Energy	-687.952158
Nuclear repulsion energy	66.688944

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		3.7053	2.4988
C2	3.7053		1.2065
N3	2.4988	1.2065

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		2.7612	2.6519
C2	2.7612		1.2144
N3	2.6519	1.2144