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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	-689.203708
Energy at 298.15K	-689.203147
HF Energy	-689.203708
Nuclear repulsion energy	60.445869

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2075	2063	8.99
2	Σ	268	267	36.17
3	Π	100	99	19.31
3	Π	100	99	19.31

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.317
C2	0.000	0.000	-1.284
N3	0.000	0.000	-2.474

	K1	C2	N3
K1		2.6005	3.7903
C2	2.6005		1.1898
N3	3.7903	1.1898

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

using model chemistry: BLYP/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	-689.204613
Energy at 298.15K
HF Energy	-689.204613
Nuclear repulsion energy	63.419187

	hartrees
Energy at 0K	-689.209295
Energy at 298.15K	-689.209120
HF Energy	-689.209295
Nuclear repulsion energy	67.161048

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
K1	C2	N3	180.000		K1	N3	C2	0.000
C2	K1	N3	0.000

Number	Element	Mulliken
1	K	0.572
2	C	-0.156
3	N	-0.416

	x	y	z	Total
	0.000	0.000	11.528	11.528
CHELPG
AIM
ESP

<r²>	101.915
(<r²>)^1/2	10.095