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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	-120.141162
Energy at 298.15K	-120.140637
HF Energy	-120.141162
Nuclear repulsion energy	38.229429

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2299	2068	5.23
2	Σ	275	247	58.24
3	Π	109	98	12.39
3	Π	109	98	12.39

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.347
C2	0.000	0.000	-1.336
N3	0.000	0.000	-2.510

	K1	C2	N3
K1		2.6824	3.8564
C2	2.6824		1.1740
N3	3.8564	1.1740

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

using model chemistry: HF/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	-120.149811
Energy at 298.15K	-120.149343
HF Energy	-120.149811
Nuclear repulsion energy	39.906168

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	0.855
2	C	-0.577
3	N	-0.278

	x	y	z	Total
	0.000	0.000	13.952	13.952
CHELPG
AIM
ESP

<r²>	87.107
(<r²>)^1/2	9.333