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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	-688.984090
Energy at 298.15K	-688.983358
HF Energy	-688.984090
Nuclear repulsion energy	60.981537

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2185	2097	4.38
2	Σ	278	266	49.44
3	Π	50	48	17.60
3	Π	50	48	17.60

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.306
C2	0.000	0.000	-1.275
N3	0.000	0.000	-2.452

	K1	C2	N3
K1		2.5806	3.7580
C2	2.5806		1.1774
N3	3.7580	1.1774

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

using model chemistry: HSEh1PBE/3-21G*

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	-688.991022
Energy at 298.15K
HF Energy	-688.991022
Nuclear repulsion energy	64.657434

	hartrees
Energy at 0K	-688.994826
Energy at 298.15K	-688.994652
HF Energy	-688.994826
Nuclear repulsion energy	68.202560

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	0.581
2	C	-0.112
3	N	-0.469

	x	y	z	Total
	0.000	0.000	12.015	12.015
CHELPG
AIM
ESP

<r²>	100.120
(<r²>)^1/2	10.006