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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	-692.752142
Energy at 298.15K	-692.751487
HF Energy	-692.752142
Nuclear repulsion energy	60.608704

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2192	2101	1.19
2	Σ	288	276	52.36
3	Π	68	65	10.51
3	Π	68	65	10.51

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.317
C2	0.000	0.000	-1.291
N3	0.000	0.000	-2.468

	K1	C2	N3
K1		2.6074	3.7848
C2	2.6074		1.1774
N3	3.7848	1.1774

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

using model chemistry: TPSSh/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	-692.752434
Energy at 298.15K
HF Energy	-692.752434
Nuclear repulsion energy	63.972240

	hartrees
Energy at 0K	-692.759314
Energy at 298.15K	-692.759211
HF Energy	-692.759314
Nuclear repulsion energy	68.310410

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	0.679
2	C	-0.241
3	N	-0.438

	x	y	z	Total
	0.000	0.000	11.988	11.988
CHELPG
AIM
ESP

	x	y	z
x	3.409	0.001	0.001
y	0.001	3.409	0.000
z	0.001	0.000	7.163