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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	-692.719144
Energy at 298.15K	-692.718543
HF Energy	-692.719144
Nuclear repulsion energy	59.948202

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2211	2132	0.00
2	Σ	260	251	55.37
3	Π	91	87	14.97
3	Π	91	87	14.97

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.342
C2	0.000	0.000	-1.334
N3	0.000	0.000	-2.499

	K1	C2	N3
K1		2.6762	3.8409
C2	2.6762		1.1647
N3	3.8409	1.1647

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

using model chemistry: B3PW91/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	-692.721323
Energy at 298.15K	-692.720687
HF Energy	-692.721323
Nuclear repulsion energy	63.205805

	hartrees
Energy at 0K	-692.722792
Energy at 298.15K	-692.722593
HF Energy	-692.722792
Nuclear repulsion energy	66.989676

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	0.919
2	C	-0.627
3	N	-0.292

	x	y	z	Total
	0.000	0.000	13.303	13.303
CHELPG
AIM
ESP

	x	y	z
x	2.788	0.000	0.001
y	0.000	2.788	-0.000
z	0.001	-0.000	6.151