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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	-692.770340
Energy at 298.15K	-692.769696
HF Energy	-692.770340
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2242	2242	1.30
2	Σ	295	295	67.76
3	Π	68	68	10.90
3	Π	68	68	10.90

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.307
C2	0.000	0.000	-1.284
N3	0.000	0.000	-2.447

	K1	C2	N3
K1		2.5905	3.7533
C2	2.5905		1.1628
N3	3.7533	1.1628

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

using model chemistry: wB97X-D/6-311G*

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	-692.773688
Energy at 298.15K
HF Energy	-692.773688
Nuclear repulsion energy

	hartrees
Energy at 0K	-692.777344
Energy at 298.15K	-692.777145
HF Energy	-692.777344
Nuclear repulsion energy	68.592978

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	0.769
2	C	-0.453
3	N	-0.316

	x	y	z	Total
	0.000	0.000	12.212	12.212
CHELPG
AIM
ESP

<r²>	100.092
(<r²>)^1/2	10.005