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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	-692.763234
Energy at 298.15K	-692.762652
HF Energy	-692.763234
Nuclear repulsion energy	60.244079

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2194	2116	0.04
2	Σ	273	264	60.78
3	Π	92	89	10.50
3	Π	92	89	10.50

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.329
C2	0.000	0.000	-1.309
N3	0.000	0.000	-2.484

	K1	C2	N3
K1		2.6373	3.8126
C2	2.6373		1.1753
N3	3.8126	1.1753

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

using model chemistry: B3LYP/6-31+G**

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	-692.766329
Energy at 298.15K	-692.765678
HF Energy	-692.766329
Nuclear repulsion energy	63.595418

	hartrees
Energy at 0K	-692.767811
Energy at 298.15K	-692.767647
HF Energy	-692.767811
Nuclear repulsion energy	67.651739

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	0.995
2	C	-0.613
3	N	-0.382

	x	y	z	Total
	0.000	0.000	12.786	12.786
CHELPG
AIM
ESP

<r²>	103.522
(<r²>)^1/2	10.175