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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	-692.484497
Energy at 298.15K	-692.483879
HF Energy	-692.484497
Nuclear repulsion energy	61.116007

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2121	2121	2.76
2	Σ	277	277	66.51
3	Π	80	80	7.24
3	Π	80	80	7.24

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.303
C2	0.000	0.000	-1.272
N3	0.000	0.000	-2.447

	K1	C2	N3
K1		2.5750	3.7498
C2	2.5750		1.1748
N3	3.7498	1.1748

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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

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	-692.485478
Energy at 298.15K
HF Energy	-692.485478
Nuclear repulsion energy	64.491123

	hartrees
Energy at 0K	-692.489417
Energy at 298.15K	-692.489264
HF Energy	-692.489417
Nuclear repulsion energy	68.736135

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	0.925
2	C	-0.300
3	N	-0.624

	x	y	z	Total
	0.000	0.000	11.913	11.913
CHELPG
AIM
ESP

<r²>	100.196
(<r²>)^1/2	10.010