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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	-692.404811
Energy at 298.15K	-692.404157
HF Energy	-692.404811
Nuclear repulsion energy	60.487736

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2141	2112	2.56
2	Σ	284	280	46.15
3	Π	69	68	10.79
3	Π	69	68	10.79

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.318
C2	0.000	0.000	-1.288
N3	0.000	0.000	-2.472

	K1	C2	N3
K1		2.6057	3.7900
C2	2.6057		1.1844
N3	3.7900	1.1844

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

using model chemistry: PBEPBE/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	-692.403495
Energy at 298.15K
HF Energy	-692.403495
Nuclear repulsion energy	63.773179

	hartrees
Energy at 0K	-692.411853
Energy at 298.15K	-692.411765
HF Energy	-692.411853
Nuclear repulsion energy	68.222826

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	0.621
2	C	-0.218
3	N	-0.404

	x	y	z	Total
	0.000	0.000	11.539	11.539
CHELPG
AIM
ESP

<r²>	101.712
(<r²>)^1/2	10.085