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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	-692.749854
Energy at 298.15K	-692.749199
HF Energy	-692.749854
Nuclear repulsion energy	60.676237

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2220	2133	1.06
2	Σ	288	277	52.42
3	Π	67	65	9.81
3	Π	67	65	9.81

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.317
C2	0.000	0.000	-1.293
N3	0.000	0.000	-2.466

	K1	C2	N3
K1		2.6093	3.7823
C2	2.6093		1.1729
N3	3.7823	1.1729

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

using model chemistry: B3LYP/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	-692.750272
Energy at 298.15K
HF Energy	-692.750272
Nuclear repulsion energy	64.078788

	hartrees
Energy at 0K	-692.757576
Energy at 298.15K	-692.757485
HF Energy	-692.757576
Nuclear repulsion energy	68.327161

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	0.654
2	C	-0.225
3	N	-0.429

	x	y	z	Total
	0.000	0.000	11.939	11.939
CHELPG
AIM
ESP

<r²>	101.444
(<r²>)^1/2	10.072