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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	-692.093944
Energy at 298.15K	-692.093332
HF Energy	-691.511667
Nuclear repulsion energy	60.703858

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2200	2075	0.89
2	Σ	277	261	68.01
3	Π	81	77	7.58
3	Π	81	77	7.58

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.318
C2	0.000	0.000	-1.299
N3	0.000	0.000	-2.465

	K1	C2	N3
K1		2.6172	3.7837
C2	2.6172		1.1665
N3	3.7837	1.1665

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

using model chemistry: CCD/6-311+G(3df,2p)

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	-692.096929
Energy at 298.15K
HF Energy	-691.518848
Nuclear repulsion energy	64.227003

	hartrees
Energy at 0K	-692.100789
Energy at 298.15K	-692.100649
HF Energy	-691.519626
Nuclear repulsion energy	68.357127

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		3.6289	2.4553
C2	3.6289		1.1736
N3	2.4553	1.1736

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		2.7615	2.5522
C2	2.7615		1.1738
N3	2.5522	1.1738