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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	-692.767253
Energy at 298.15K	-692.766671
HF Energy	-692.767253
Nuclear repulsion energy	60.310439

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2252	2131	0.19
2	Σ	287	271	55.73
3	Π	86	82	14.76
3	Π	86	82	14.76

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.333
C2	0.000	0.000	-1.323
N3	0.000	0.000	-2.483

	K1	C2	N3
K1		2.6561	3.8163
C2	2.6561		1.1602
N3	3.8163	1.1602

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

using model chemistry: M06-2X/TZVP

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	-692.771294
Energy at 298.15K	-692.770763
HF Energy	-692.771294
Nuclear repulsion energy	63.552784

	hartrees
Energy at 0K	-692.772711
Energy at 298.15K	-692.772532
HF Energy	-692.772711
Nuclear repulsion energy	67.578478

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	0.937
2	C	-0.604
3	N	-0.332

	x	y	z	Total
	0.000	0.000	13.316	13.316
CHELPG
AIM
ESP

<r²>	103.478
(<r²>)^1/2	10.172