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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	-692.716754
Energy at 298.15K	-692.716143
HF Energy	-692.716754
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2227	2121	0.30
2	Σ	256	244	61.29
3	Π	90	86	11.39
3	Π	90	86	11.39

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.329
C2	0.000	0.000	-1.311
N3	0.000	0.000	-2.484

	K1	C2	N3
K1		2.6405	3.8129
C2	2.6405		1.1724
N3	3.8129	1.1724

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

using model chemistry: wB97X-D/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	-692.720520
Energy at 298.15K	-692.719866
HF Energy	-692.720520
Nuclear repulsion energy

	hartrees
Energy at 0K	-692.721741
Energy at 298.15K	-692.721588
HF Energy	-692.721741
Nuclear repulsion energy	67.596805

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	1.022
2	C	-0.602
3	N	-0.420

	x	y	z	Total
	0.000	0.000	13.048	13.048
CHELPG
AIM
ESP

<r²>	103.445
(<r²>)^1/2	10.171