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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	-692.786695
Energy at 298.15K	-692.786078
HF Energy	-692.786695
Nuclear repulsion energy	59.529645

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2116	2111	0.43
2	Σ	254	253	49.30
3	Π	88	88	14.37
3	Π	88	88	14.37

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.350
C2	0.000	0.000	-1.341
N3	0.000	0.000	-2.516

	K1	C2	N3
K1		2.6912	3.8665
C2	2.6912		1.1753
N3	3.8665	1.1753

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

using model chemistry: BLYP/TZVP

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	-692.788079
Energy at 298.15K	-692.787407
HF Energy	-692.788079
Nuclear repulsion energy	62.657918

	hartrees
Energy at 0K	-692.789956
Energy at 298.15K	-692.789751
HF Energy	-692.789956
Nuclear repulsion energy	66.462777

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	0.859
2	C	-0.596
3	N	-0.263

	x	y	z	Total
	0.000	0.000	12.896	12.896
CHELPG
AIM
ESP

	x	y	z
x	3.436	0.000	-0.001
y	0.000	3.436	0.000
z	-0.001	0.000	9.507