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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	-692.414984
Energy at 298.15K	-692.414472
HF Energy	-692.414984
Nuclear repulsion energy	60.487219

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2172	2076	0.04
2	Σ	287	275	51.35
3	Π	107	103	15.39
3	Π	107	103	15.39

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.317
C2	0.000	0.000	-1.287
N3	0.000	0.000	-2.472

	K1	C2	N3
K1		2.6049	3.7898
C2	2.6049		1.1849
N3	3.7898	1.1849

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

using model chemistry: PBE1PBE/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	-692.416159
Energy at 298.15K	-692.415475
HF Energy	-692.416159
Nuclear repulsion energy	63.743273

	hartrees
Energy at 0K	-692.417031
Energy at 298.15K	-692.416816
HF Energy	-692.417031
Nuclear repulsion energy	67.175385

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	0.713
2	C	-0.282
3	N	-0.431

	x	y	z	Total
	0.000	0.000	12.674	12.674
CHELPG
AIM
ESP

<r²>	101.670
(<r²>)^1/2	10.083