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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	-689.255217
Energy at 298.15K	-689.254362
HF Energy	-689.255217
Nuclear repulsion energy	60.299948

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2079	2079	7.24
2	Σ	253	253	42.97
3	Π	27	27	16.96
3	Π	27	27	16.96

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.322
C2	0.000	0.000	-1.291
N3	0.000	0.000	-2.480

	K1	C2	N3
K1		2.6129	3.8015
C2	2.6129		1.1886
N3	3.8015	1.1886

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	-689.261577
Energy at 298.15K
HF Energy	-689.261577
Nuclear repulsion energy	63.810066

	hartrees
Energy at 0K	-689.265529
Energy at 298.15K	-689.265330
HF Energy	-689.265529
Nuclear repulsion energy	67.293245

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	0.538
2	C	-0.085
3	N	-0.453

	x	y	z	Total
	0.000	0.000	11.804	11.804
CHELPG
AIM
ESP

<r²>	102.304
(<r²>)^1/2	10.115