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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	-692.727311
Energy at 298.15K	-692.726711
HF Energy	-692.727311
Nuclear repulsion energy	59.873210

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2102	2091	0.06
2	Σ	265	264	55.60
3	Π	90	89	10.46
3	Π	90	89	10.46

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.335
C2	0.000	0.000	-1.312
N3	0.000	0.000	-2.499

	K1	C2	N3
K1		2.6470	3.8339
C2	2.6470		1.1869
N3	3.8339	1.1869

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

using model chemistry: BLYP/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	-692.729141
Energy at 298.15K	-692.728474
HF Energy	-692.729141
Nuclear repulsion energy	63.127676

	hartrees
Energy at 0K	-692.730976
Energy at 298.15K	-692.730804
HF Energy	-692.730976
Nuclear repulsion energy	67.241299

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	0.982
2	C	-0.656
3	N	-0.326

	x	y	z	Total
	0.000	0.000	12.521	12.521
CHELPG
AIM
ESP

<r²>	104.585
(<r²>)^1/2	10.227