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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C*V	¹Σ
1	2	yes	C*V	¹Σ
1	3	no	CS	¹A^'

	hartrees
Energy at 0K	-120.973447
Energy at 298.15K	-120.972904
HF Energy	-120.973447
Nuclear repulsion energy	38.121172

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2089	2008	0.11
2	Σ	274	264	51.01
3	Π	104	100	16.25
3	Π	104	100	16.25

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.331
C2	0.000	0.000	-1.300
N3	0.000	0.000	-2.498

	K1	C2	N3
K1		2.6303	3.8285
C2	2.6303		1.1982
N3	3.8285	1.1982

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

using model chemistry: B3LYP/LANL2DZ

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	-120.975345
Energy at 298.15K	-120.974745
HF Energy	-120.975345
Nuclear repulsion energy	39.600585

	hartrees
Energy at 0K	-120.973950
Energy at 298.15K	-120.973659
HF Energy	-120.973950
Nuclear repulsion energy	41.048717

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	0.767
2	C	-0.566
3	N	-0.200

	x	y	z	Total
	0.000	0.000	12.963	12.963
CHELPG
AIM
ESP

<r²>	85.584
(<r²>)^1/2	9.251