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

	hartrees
Energy at 0K	-685.114584
Energy at 298.15K	-685.114355
HF Energy	-685.054687
Nuclear repulsion energy	61.292669

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2691	2691	5010.82
2	Σ	402	402	132.16
3	Π	184	184	9.67
3	Π	184	184	9.67

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.289
C2	0.000	0.000	-1.238
N3	0.000	0.000	-2.437

	K1	C2	N3
K1		2.5271	3.7263
C2	2.5271		1.1992
N3	3.7263	1.1992

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

using model chemistry: B2PLYP/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	-685.066144
Energy at 298.15K
HF Energy	-685.043918
Nuclear repulsion energy	64.665611

	hartrees
Energy at 0K	-685.112463
Energy at 298.15K	-685.112541
HF Energy	-685.057317
Nuclear repulsion energy	69.800152

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	0.500
2	C	-0.174
3	N	-0.326

	x	y	z	Total
	0.000	0.000	10.395	10.395
CHELPG
AIM
ESP

<r²>	96.764
(<r²>)^1/2	9.837