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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	-689.245386
Energy at 298.15K	-689.244861
HF Energy	-689.245386
Nuclear repulsion energy	60.830610

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2167	2091	4.11
2	Σ	280	270	43.99
3	Π	105	102	18.91
3	Π	105	102	18.91

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.310
C2	0.000	0.000	-1.280
N3	0.000	0.000	-2.458

	K1	C2	N3
K1		2.5900	3.7683
C2	2.5900		1.1783
N3	3.7683	1.1783

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

using model chemistry: B3LYPultrafine/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	-689.247283
Energy at 298.15K
HF Energy	-689.247283
Nuclear repulsion energy	64.082709

	hartrees
Energy at 0K	-689.251043
Energy at 298.15K	-689.250871
HF Energy	-689.251043
Nuclear repulsion energy	67.664324

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	0.631
2	C	-0.183
3	N	-0.448

	x	y	z	Total
	0.000	0.000	12.055	12.055
CHELPG
AIM
ESP

<r²>	100.734
(<r²>)^1/2	10.037