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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	-15.269154
Energy at 298.15K	-15.268539
HF Energy	-15.269154
Nuclear repulsion energy	10.391451

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2269	2045	9.24
2	Σ	243	219	52.54
3	Π	95	85	11.09
3	Π	95	85	11.09

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.373
C2	0.000	0.000	-1.370
N3	0.000	0.000	-2.553

	K1	C2	N3
K1		2.7427	3.9258
C2	2.7427		1.1831
N3	3.9258	1.1831

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

using model chemistry: HF/CEP-31G

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	-15.279397
Energy at 298.15K	-15.278867
HF Energy	-15.279397
Nuclear repulsion energy	10.474768

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	0.873
2	C	-0.906
3	N	0.033

	x	y	z	Total
	0.000	0.000	14.446	14.446
CHELPG
AIM
ESP

<r²>	52.930
(<r²>)^1/2	7.275