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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	-692.472567
Energy at 298.15K	-692.471939
HF Energy	-692.472567
Nuclear repulsion energy	61.143914

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2129	2107	5.93
2	Σ	283	280	60.07
3	Π	76	75	11.19
3	Π	76	75	11.19

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.301
C2	0.000	0.000	-1.268
N3	0.000	0.000	-2.445

	K1	C2	N3
K1		2.5699	3.7468
C2	2.5699		1.1769
N3	3.7468	1.1769

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

using model chemistry: PBEPBE/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	-692.473797
Energy at 298.15K
HF Energy	-692.473797
Nuclear repulsion energy	64.539829

	hartrees
Energy at 0K	-692.478987
Energy at 298.15K	-692.478859
HF Energy	-692.478987
Nuclear repulsion energy	68.816938

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	0.708
2	C	-0.411
3	N	-0.296

	x	y	z	Total
	0.000	0.000	11.489	11.489
CHELPG
AIM
ESP

<r²>	99.684
(<r²>)^1/2	9.984