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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	-688.898626
Energy at 298.15K	-688.898093
HF Energy	-688.898626
Nuclear repulsion energy	60.601303

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2078	2059	6.55
2	Σ	274	272	38.57
3	Π	105	104	19.93
3	Π	105	104	19.93

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.312
C2	0.000	0.000	-1.276
N3	0.000	0.000	-2.467

	K1	C2	N3
K1		2.5873	3.7785
C2	2.5873		1.1912
N3	3.7785	1.1912

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

using model chemistry: PBEPBEultrafine/3-21G

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	-688.899001
Energy at 298.15K
HF Energy	-688.899001
Nuclear repulsion energy	63.735116

	hartrees
Energy at 0K	-688.903895
Energy at 298.15K	-688.903728
HF Energy	-688.903895
Nuclear repulsion energy	67.525707

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	0.600
2	C	-0.171
3	N	-0.429

	x	y	z	Total
	0.000	0.000	11.670	11.670
CHELPG
AIM
ESP

<r²>	101.195
(<r²>)^1/2	10.060