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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	-692.711312
Energy at 298.15K	-692.710431
HF Energy	-692.711312
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2237	2237	1.21
2	Σ	298	298	61.71
3	Π	6	6	9.50
3	Π	6	6	9.50

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.305
C2	0.000	0.000	-1.280
N3	0.000	0.000	-2.445

	K1	C2	N3
K1		2.5846	3.7505
C2	2.5846		1.1659
N3	3.7505	1.1659

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

using model chemistry: wB97X-D/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	-692.715083
Energy at 298.15K
HF Energy	-692.715083
Nuclear repulsion energy

	hartrees
Energy at 0K	-692.721074
Energy at 298.15K	-692.721019
HF Energy	-692.721074
Nuclear repulsion energy	68.800977

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	0.668
2	C	-0.444
3	N	-0.225

	x	y	z	Total
	0.000	0.000	12.082	12.082
CHELPG
AIM
ESP

	x	y	z
x	3.314	-0.000	-0.001
y	-0.000	3.314	0.000
z	-0.001	0.000	5.837