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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	-692.712705
Energy at 298.15K	-692.712176
HF Energy	-692.712705
Nuclear repulsion energy	60.342797

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2149	2068	0.25
2	Σ	281	271	48.66
3	Π	104	100	14.95
3	Π	104	100	14.95

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.321
C2	0.000	0.000	-1.292
N3	0.000	0.000	-2.478

	K1	C2	N3
K1		2.6133	3.7996
C2	2.6133		1.1863
N3	3.7996	1.1863

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

using model chemistry: B3LYP/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	-692.713707
Energy at 298.15K	-692.712989
HF Energy	-692.713707
Nuclear repulsion energy	63.570273

	hartrees
Energy at 0K	-692.714916
Energy at 298.15K	-692.714701
HF Energy	-692.714916
Nuclear repulsion energy	66.926461

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	0.681
2	C	-0.271
3	N	-0.410

	x	y	z	Total
	0.000	0.000	12.545	12.545
CHELPG
AIM
ESP

<r²>	102.229
(<r²>)^1/2	10.111