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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	-689.249333
Energy at 298.15K	-689.248735
HF Energy	-689.249333
Nuclear repulsion energy	60.322200

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2077	2041	5.95
2	Σ	258	253	39.02
3	Π	93	92	18.97
3	Π	93	92	18.97

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.321
C2	0.000	0.000	-1.290
N3	0.000	0.000	-2.479

	K1	C2	N3
K1		2.6106	3.7997
C2	2.6106		1.1891
N3	3.7997	1.1891

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

using model chemistry: B97D3/3-21G

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	-689.251189
Energy at 298.15K
HF Energy	-689.251189
Nuclear repulsion energy	63.391148

	hartrees
Energy at 0K	-689.254775
Energy at 298.15K	-689.254579
HF Energy	-689.254775
Nuclear repulsion energy	66.913235

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	0.613
2	C	-0.167
3	N	-0.446

	x	y	z	Total
	0.000	0.000	11.951	11.951
CHELPG
AIM
ESP

<r²>	102.242
(<r²>)^1/2	10.111