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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	-692.459366
Energy at 298.15K	-692.458602
HF Energy	-692.459366
Nuclear repulsion energy	61.304023

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2229	2133	2.19
2	Σ	292	280	58.27
3	Π	37	35	9.23
3	Π	37	35	9.23

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.301
C2	0.000	0.000	-1.272
N3	0.000	0.000	-2.440

	K1	C2	N3
K1		2.5727	3.7401
C2	2.5727		1.1675
N3	3.7401	1.1675

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

using model chemistry: PBE1PBE/6-31G(2df,p)

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	-692.462132
Energy at 298.15K
HF Energy	-692.462132
Nuclear repulsion energy	64.882914

	hartrees
Energy at 0K	-692.468924
Energy at 298.15K	-692.468832
HF Energy	-692.468924
Nuclear repulsion energy	69.122823

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	0.647
2	C	-0.415
3	N	-0.232

	x	y	z	Total
	0.000	0.000	11.797	11.797
CHELPG
AIM
ESP

	x	y	z
x	3.472	0.000	-0.004
y	0.000	3.469	0.000
z	-0.004	0.000	6.515