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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C*V	¹Σ
1	2	yes	C*V	¹Σ
1	3	no	CS	¹A^'

	hartrees
Energy at 0K	-15.680206
Energy at 298.15K	-15.679583
HF Energy	-15.680206
Nuclear repulsion energy	10.207916

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2054	1989	0.60
2	Σ	240	233	48.16
3	Π	94	91	14.49
3	Π	94	91	14.49

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.370
C2	0.000	0.000	-1.352
N3	0.000	0.000	-2.560

	K1	C2	N3
K1		2.7215	3.9301
C2	2.7215		1.2086
N3	3.9301	1.2086

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

using model chemistry: B3LYP/CEP-31G

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	-15.684899
Energy at 298.15K	-15.684236
HF Energy	-15.684899
Nuclear repulsion energy	10.291039

	hartrees
Energy at 0K	-15.683742
Energy at 298.15K	-15.683435
HF Energy	-15.683742
Nuclear repulsion energy	10.390236

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	0.801
2	C	-0.888
3	N	0.087

	x	y	z	Total
	0.000	0.000	13.818	13.818
CHELPG
AIM
ESP

<r²>	52.776
(<r²>)^1/2	7.265