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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	-691.782898
Energy at 298.15K	-691.782396
HF Energy	-691.450941
Nuclear repulsion energy	59.762240

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2121	2035
2	Σ	274	263
3	Π	115	110
3	Π	115	110

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.338
C2	0.000	0.000	-1.315
N3	0.000	0.000	-2.504

	K1	C2	N3
K1		2.6531	3.8413
C2	2.6531		1.1882
N3	3.8413	1.1882

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

using model chemistry: CCSD(T)/6-31+G**

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	-691.785984
Energy at 298.15K	-691.785355
HF Energy	-691.459169
Nuclear repulsion energy	63.040519

	hartrees
Energy at 0K	-691.788012
Energy at 298.15K	-691.787865
HF Energy	-691.457361
Nuclear repulsion energy	67.290114

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		3.6973	2.5023
C2	3.6973		1.1950
N3	2.5023	1.1950

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		2.7845	2.6042
C2	2.7845		1.1947
N3	2.6042	1.1947