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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	-692.390927
Energy at 298.15K	-692.390399
HF Energy	-692.313957
Nuclear repulsion energy	59.930729

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2057	2057	2.00
2	Σ	282	282	49.32
3	Π	105	105	15.51
3	Π	105	105	15.51

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.329
C2	0.000	0.000	-1.298
N3	0.000	0.000	-2.495

	K1	C2	N3
K1		2.6277	3.8245
C2	2.6277		1.1968
N3	3.8245	1.1968

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

using model chemistry: B2PLYP/6-31G

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	-692.390996
Energy at 298.15K	-692.390274
HF Energy	-692.317916
Nuclear repulsion energy	63.198127

	hartrees
Energy at 0K	-692.392889
Energy at 298.15K	-692.392689
HF Energy	-692.316732
Nuclear repulsion energy	66.647054

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	0.693
2	C	-0.287
3	N	-0.406

	x	y	z	Total
	0.000	0.000	12.757	12.757
CHELPG
AIM
ESP

<r²>	103.349
(<r²>)^1/2	10.166