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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	-692.506507
Energy at 298.15K	-692.505793
HF Energy	-692.362527
Nuclear repulsion energy	61.054993

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2134	2038	6.68
2	Σ	291	278	58.57
3	Π	50	48	9.56
3	Π	50	48	9.56

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.305
C2	0.000	0.000	-1.274
N3	0.000	0.000	-2.449

	K1	C2	N3
K1		2.5786	3.7538
C2	2.5786		1.1753
N3	3.7538	1.1753

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

using model chemistry: B2PLYP/6-31G(2df,p)

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	-692.509029
Energy at 298.15K
HF Energy	-692.367972
Nuclear repulsion energy	64.657800

	hartrees
Energy at 0K	-692.516130
Energy at 298.15K	-692.516043
HF Energy	-692.373029
Nuclear repulsion energy	68.888696

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	0.639
2	C	-0.446
3	N	-0.193

	x	y	z	Total
	0.000	0.000	11.870	11.870
CHELPG
AIM
ESP

<r²>	99.913
(<r²>)^1/2	9.996