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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	-692.831063
Energy at 298.15K	-692.830436
HF Energy	-692.831063
Nuclear repulsion energy	61.159814

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2198	2125	0.81
2	Σ	277	268	69.38
3	Π	77	75	6.64
3	Π	77	75	6.64

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.306
C2	0.000	0.000	-1.283
N3	0.000	0.000	-2.446

	K1	C2	N3
K1		2.5898	3.7527
C2	2.5898		1.1630
N3	3.7527	1.1630

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	-692.834033
Energy at 298.15K
HF Energy	-692.834033
Nuclear repulsion energy	64.618606

	hartrees
Energy at 0K	-692.836781
Energy at 298.15K	-692.836613
HF Energy	-692.836781
Nuclear repulsion energy	68.605892

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	0.930
2	C	-0.286
3	N	-0.644

	x	y	z	Total
	0.000	0.000	12.280	12.280
CHELPG
AIM
ESP

<r²>	100.535
(<r²>)^1/2	10.027