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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C*V	¹Σ
1	3	yes	CS	¹A^'

	hartrees
Energy at 0K	-692.165435
Energy at 298.15K	-692.160057
HF Energy	-691.443455
Nuclear repulsion energy	60.445951

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2438	2297	1.36
2	Σ	286	269	62.05
3	Π	72	68	8.49
3	Π	72	68	8.49

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.325
C2	0.000	0.000	-1.295
N3	0.000	0.000	-2.486

	K1	C2	N3
K1		2.6194	3.8110
C2	2.6194		1.1915
N3	3.8110	1.1915

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

using model chemistry: G2

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	-692.171735
Energy at 298.15K	-692.171648
HF Energy	-691.452045
Nuclear repulsion energy	67.724137

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		3.6689	2.4732
C2	3.6689		1.1956
N3	2.4732	1.1956

	K1	C2	N3
K1		2.6923	2.6048
C2	2.6923		1.1987
N3	2.6048	1.1987

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
K1	C2	N3	65.784		K1	N3	C2	90.018
C2	K1	N3	24.198