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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	-692.474144
Energy at 298.15K	-692.473570
HF Energy	-692.474144
Nuclear repulsion energy	59.719183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2128	2104	0.40
2	Σ	263	260	49.85
3	Π	97	96	15.43
3	Π	97	96	15.43

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.344
C2	0.000	0.000	-1.332
N3	0.000	0.000	-2.507

	K1	C2	N3
K1		2.6760	3.8517
C2	2.6760		1.1757
N3	3.8517	1.1757

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

using model chemistry: PBEPBEultrafine/TZVP

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	-692.474689
Energy at 298.15K	-692.474029
HF Energy	-692.474689
Nuclear repulsion energy	62.890133

	hartrees
Energy at 0K	-692.477346
Energy at 298.15K	-692.477170
HF Energy	-692.477346
Nuclear repulsion energy	66.814701

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	0.866
2	C	-0.619
3	N	-0.247

	x	y	z	Total
	0.000	0.000	12.849	12.849
CHELPG
AIM
ESP

<r²>	105.129
(<r²>)^1/2	10.253