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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	-692.657312
Energy at 298.15K	-692.656553
HF Energy	-692.657312
Nuclear repulsion energy	61.207201

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2210	2125	2.28
2	Σ	289	278	58.32
3	Π	39	38	9.29
3	Π	39	38	9.29

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.303
C2	0.000	0.000	-1.275
N3	0.000	0.000	-2.444

	K1	C2	N3
K1		2.5773	3.7462
C2	2.5773		1.1689
N3	3.7462	1.1689

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

using model chemistry: B3PW91/6-31G(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	-692.660065
Energy at 298.15K
HF Energy	-692.660065
Nuclear repulsion energy	64.785568

	hartrees
Energy at 0K	-692.666291
Energy at 298.15K	-692.666184
HF Energy	-692.666291
Nuclear repulsion energy	68.960715

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	0.653
2	C	-0.422
3	N	-0.231

	x	y	z	Total
	0.000	0.000	11.838	11.838
CHELPG
AIM
ESP

	x	y	z
x	3.467	0.000	-0.001
y	0.000	3.467	-0.001
z	-0.001	-0.001	6.508