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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	-692.614997
Energy at 298.15K	-692.614363
HF Energy	-692.418257
Nuclear repulsion energy	60.978815

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2135	2135	6.51
2	Σ	286	286	63.81
3	Π	73	73	11.35
3	Π	73	73	11.35

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.308
C2	0.000	0.000	-1.280
N3	0.000	0.000	-2.453

	K1	C2	N3
K1		2.5878	3.7606
C2	2.5878		1.1727
N3	3.7606	1.1727

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

using model chemistry: B2PLYP=FULL/6-311G*

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	-692.616973
Energy at 298.15K
HF Energy	-692.423192
Nuclear repulsion energy	64.413908

	hartrees
Energy at 0K	-692.622106
Energy at 298.15K	-692.621996
HF Energy	-692.425940
Nuclear repulsion energy	68.664029

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
K1	C2	N3	180.000		K1	N3	C2	0.000
C2	K1	N3	0.000

	K1	C2	N3
K1		3.6157	2.4352
C2	3.6157		1.1804
N3	2.4352	1.1804

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
K1	C2	N3	0.000		K1	N3	C2	180.000
C2	K1	N3	0.000

	K1	C2	N3
K1		2.7266	2.5386
C2	2.7266		1.1813
N3	2.5386	1.1813