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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C*V	¹Σ
1	2	yes	C*V	¹Σ
1	3	no	CS	¹A^'

	hartrees
Energy at 0K	-692.391633
Energy at 298.15K
HF Energy	-692.313968
Nuclear repulsion energy	59.914364

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2058	2058	2.00
2	Σ	283	283	49.31
3	Π	108	108	15.50
3	Π	108	108	15.50

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.330
C2	0.000	0.000	-1.299
N3	0.000	0.000	-2.496

	K1	C2	N3
K1		2.6290	3.8258
C2	2.6290		1.1967
N3	3.8258	1.1967

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

using model chemistry: B2PLYP=FULLultrafine/6-31G

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	-692.391705
Energy at 298.15K
HF Energy	-692.317934
Nuclear repulsion energy	63.210993

	hartrees
Energy at 0K	-692.393578
Energy at 298.15K
HF Energy	-692.316722
Nuclear repulsion energy	66.641246

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		3.6844	2.4813
C2	3.6844		1.2031
N3	2.4813	1.2031

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		2.8135	2.6296
C2	2.8135		1.2056
N3	2.6296	1.2056