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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	-685.408800
Energy at 298.15K	-685.408480
HF Energy	-685.408800
Nuclear repulsion energy	61.079292

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2261	2018	49.73
2	Σ	359	320	28.75
3	Π	167	149	7.76
3	Π	167	149	7.76

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.295
C2	0.000	0.000	-1.246
N3	0.000	0.000	-2.446

	K1	C2	N3
K1		2.5411	3.7408
C2	2.5411		1.1998
N3	3.7408	1.1998

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

using model chemistry: B3LYP/STO-3G

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	-685.396661
Energy at 298.15K	-685.396022
HF Energy	-685.396661
Nuclear repulsion energy	63.820972

	hartrees
Energy at 0K	-685.409830
Energy at 298.15K	-685.409873
HF Energy	-685.409830
Nuclear repulsion energy	69.621032

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	0.463
2	C	-0.147
3	N	-0.316

	x	y	z	Total
	0.000	0.000	9.643	9.643
CHELPG
AIM
ESP

<r²>	97.486
(<r²>)^1/2	9.874