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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	-692.667374
Energy at 298.15K
HF Energy	-692.430573
Nuclear repulsion energy	60.938886

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2128	2128	3.06
2	Σ	280	280	68.79
3	Π	84	84	7.30
3	Π	84	84	7.30

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.310
C2	0.000	0.000	-1.285
N3	0.000	0.000	-2.455

	K1	C2	N3
K1		2.5948	3.7648
C2	2.5948		1.1700
N3	3.7648	1.1700

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

using model chemistry: B2PLYP=FULLultrafine/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	-692.669624
Energy at 298.15K
HF Energy	-692.435456
Nuclear repulsion energy	64.428874

	hartrees
Energy at 0K	-692.673163
Energy at 298.15K
HF Energy	-692.437451
Nuclear repulsion energy	68.515849

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		3.6156	2.4384
C2	3.6156		1.1772
N3	2.4384	1.1772

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		2.7471	2.5431
C2	2.7471		1.1772
N3	2.5431	1.1772