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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	-692.820636
Energy at 298.15K	-692.820032
HF Energy	-692.820636
Nuclear repulsion energy	59.869997

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2178	2099	0.05
2	Σ	258	249	53.54
3	Π	91	87	15.31
3	Π	91	87	15.31

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.343
C2	0.000	0.000	-1.333
N3	0.000	0.000	-2.502

	K1	C2	N3
K1		2.6753	3.8443
C2	2.6753		1.1689
N3	3.8443	1.1689

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

using model chemistry: TPSSh/TZVP

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	-692.822504
Energy at 298.15K	-692.821872
HF Energy	-692.822504
Nuclear repulsion energy	63.117782

	hartrees
Energy at 0K	-692.824147
Energy at 298.15K	-692.823947
HF Energy	-692.824147
Nuclear repulsion energy	66.965213

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	0.907
2	C	-0.619
3	N	-0.288

	x	y	z	Total
	0.000	0.000	13.191	13.191
CHELPG
AIM
ESP

	x	y	z
x	2.900	0.000	0.001
y	0.000	2.900	-0.000
z	0.001	-0.000	6.893