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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	-688.977869
Energy at 298.15K	-688.977363
HF Energy	-688.977869
Nuclear repulsion energy	61.019250

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2183	2103	2.91
2	Σ	284	274	46.18
3	Π	110	106	19.15
3	Π	110	106	19.15

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.305
C2	0.000	0.000	-1.273
N3	0.000	0.000	-2.450

	K1	C2	N3
K1		2.5771	3.7551
C2	2.5771		1.1779
N3	3.7551	1.1779

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	-688.979779
Energy at 298.15K
HF Energy	-688.979779
Nuclear repulsion energy	64.312753

	hartrees
Energy at 0K	-688.983171
Energy at 298.15K	-688.983005
HF Energy	-688.983171
Nuclear repulsion energy	67.985128

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	0.664
2	C	-0.200
3	N	-0.464

	x	y	z	Total
	0.000	0.000	12.209	12.209
CHELPG
AIM
ESP

<r²>	99.978
(<r²>)^1/2	9.999