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	hartrees
Energy at 0K	-688.967646
Energy at 298.15K	-688.967477
HF Energy	-688.967646
Nuclear repulsion energy	68.180554

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2080	1997	20.63
2	A'	329	316	44.23
3	A'	121	116	8.55

Atom	x (Å)	y (Å)
K1	0.000	1.051
C2	0.620	-1.699
N3	-0.531	-1.396

	K1	C2	N3
K1		2.8193	2.5045
C2	2.8193		1.1897
N3	2.5045	1.1897

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
K1	C2	N3	62.558		K1	N3	C2	92.507
C2	K1	N3	24.935

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

using model chemistry: PBE1PBE/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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Number	Element	Mulliken
1	K	0.505
2	C	-0.014
3	N	-0.491

	x	y	z	Total
	-0.319	10.301	0.000	10.306
CHELPG
AIM
ESP

	x	y	z
x	4.189	-0.281	0.000
y	-0.281	3.846	-0.000
z	0.000	-0.000	3.106

<r²>	72.400
(<r²>)^1/2	8.509