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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C*V	¹Σ
1	2	yes	C*V	¹Σ

	hartrees
Energy at 0K	-120.944548
Energy at 298.15K	-120.943994
HF Energy	-120.944548
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2128	2128	0.71
2	Σ	276	276	53.48
3	Π	100	100	16.29
3	Π	100	100	16.29

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.329
C2	0.000	0.000	-1.299
N3	0.000	0.000	-2.493

	K1	C2	N3
K1		2.6279	3.8216
C2	2.6279		1.1937
N3	3.8216	1.1937

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

using model chemistry: wB97X-D/LANL2DZ

States and conformations

Conformer 1 (C*V)

Conformer 2 (C*V)

	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	-120.947216
Energy at 298.15K	-120.946639
HF Energy	-120.947216
Nuclear repulsion energy

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
K1	C2	N3	180.000		K1	N3	C2	0.000
C2	K1	N3	0.000

Number	Element	Mulliken
1	K	0.803
2	C	-0.592
3	N	-0.212

	x	y	z	Total
	0.000	0.000	13.224	13.224
CHELPG
AIM
ESP

<r²>	85.216
(<r²>)^1/2	9.231