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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	-692.474664
Energy at 298.15K	-692.474110
HF Energy	-692.368110
Nuclear repulsion energy	60.042685

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2125	2024	0.72
2	Σ	275	262	61.62
3	Π	99	95	11.44
3	Π	99	95	11.44

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.332
C2	0.000	0.000	-1.309
N3	0.000	0.000	-2.492

	K1	C2	N3
K1		2.6407	3.8235
C2	2.6407		1.1828
N3	3.8235	1.1828

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

using model chemistry: B2PLYP/6-31+G**

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	-692.477238
Energy at 298.15K	-692.476577
HF Energy	-692.373401
Nuclear repulsion energy	63.372828

	hartrees
Energy at 0K	-692.479290
Energy at 298.15K	-692.479138
HF Energy	-692.373652
Nuclear repulsion energy	67.537839

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	0.997
2	C	-0.600
3	N	-0.397

	x	y	z	Total
	0.000	0.000	12.918	12.918
CHELPG
AIM
ESP

	x	y	z
x	3.409	0.000	-0.000
y	0.000	3.409	0.000
z	-0.000	0.000	6.825