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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C*V	¹Σ
1	2	yes	C*V	¹Σ

	hartrees
Energy at 0K	-691.393628
Energy at 298.15K	-691.393113
HF Energy	-691.393628
Nuclear repulsion energy	60.156286

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2359	2130	2.00
2	Σ	283	256	59.37
3	Π	108	97	11.88
3	Π	108	97	11.88

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.336
C2	0.000	0.000	-1.325
N3	0.000	0.000	-2.490

	K1	C2	N3
K1		2.6612	3.8255
C2	2.6612		1.1643
N3	3.8255	1.1643

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

using model chemistry: HF/6-31G

States and conformations

Conformer 1 (C*V)

Conformer 2 (C*V)

	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	-691.401135
Energy at 298.15K	-691.400583
HF Energy	-691.401135
Nuclear repulsion energy	63.775665

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	0.792
2	C	-0.298
3	N	-0.495

	x	y	z	Total
	0.000	0.000	13.637	13.637
CHELPG
AIM
ESP

<r²>	103.941
(<r²>)^1/2	10.195