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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	-688.930029
Energy at 298.15K	-688.929491
HF Energy	-688.855350
Nuclear repulsion energy	60.374017

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2084	2084	2.10
2	Σ	280	280	44.42
3	Π	102	102	19.49
3	Π	102	102	19.49

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.320
C2	0.000	0.000	-1.290
N3	0.000	0.000	-2.477

	K1	C2	N3
K1		2.6096	3.7968
C2	2.6096		1.1872
N3	3.7968	1.1872

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

using model chemistry: B2PLYP/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	-688.930519
Energy at 298.15K
HF Energy	-688.859766
Nuclear repulsion energy	63.601854

	hartrees
Energy at 0K	-688.935033
Energy at 298.15K	-688.934879
HF Energy	-688.861446
Nuclear repulsion energy	67.179550

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	0.642
2	C	-0.201
3	N	-0.440

	x	y	z	Total
	0.000	0.000	12.302	12.302
CHELPG
AIM
ESP

<r²>	102.018
(<r²>)^1/2	10.100