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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	-692.614970
Energy at 298.15K
HF Energy	-692.418234
Nuclear repulsion energy	60.950750

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2135	2135	6.49
2	Σ	287	287	63.79
3	Π	77	77	11.35
3	Π	77	77	11.35

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.309
C2	0.000	0.000	-1.281
N3	0.000	0.000	-2.454

	K1	C2	N3
K1		2.5898	3.7626
C2	2.5898		1.1727
N3	3.7626	1.1727

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

using model chemistry: B2PLYP=FULLultrafine/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	-692.616954
Energy at 298.15K
HF Energy	-692.423172
Nuclear repulsion energy	64.418842

	hartrees
Energy at 0K	-692.622062
Energy at 298.15K
HF Energy	-692.425898
Nuclear repulsion energy	68.655661

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		3.6154	2.4349
C2	3.6154		1.1804
N3	2.4349	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		2.7269	2.5391
C2	2.7269		1.1813
N3	2.5391	1.1813