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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	-692.460870
Energy at 298.15K	-692.460241
HF Energy	-692.355839
Nuclear repulsion energy	60.494089

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2150	2150	3.49
2	Σ	290	290	54.38
3	Π	74	74	10.57
3	Π	74	74	10.57

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.319
C2	0.000	0.000	-1.292
N3	0.000	0.000	-2.473

	K1	C2	N3
K1		2.6115	3.7917
C2	2.6115		1.1802
N3	3.7917	1.1802

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

using model chemistry: B2PLYP/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	-692.460545
Energy at 298.15K
HF Energy	-692.358417
Nuclear repulsion energy	63.893199

	hartrees
Energy at 0K	-692.468497
Energy at 298.15K	-692.468418
HF Energy	-692.364096
Nuclear repulsion energy	68.223522

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	0.672
2	C	-0.255
3	N	-0.417

	x	y	z	Total
	0.000	0.000	12.127	12.127
CHELPG
AIM
ESP

<r²>	101.824
(<r²>)^1/2	10.091