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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	-692.766852
Energy at 298.15K	-692.766238
HF Energy	-692.766852
Nuclear repulsion energy	61.286497

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2254	2254	1.07
2	Σ	299	299	64.61
3	Π	74	74	11.09
3	Π	74	74	11.09

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.304
C2	0.000	0.000	-1.280
N3	0.000	0.000	-2.441

	K1	C2	N3
K1		2.5842	3.7449
C2	2.5842		1.1607
N3	3.7449	1.1607

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

using model chemistry: M06-2X/6-311G**

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	-692.770617
Energy at 298.15K
HF Energy	-692.770617
Nuclear repulsion energy	64.754753

	hartrees
Energy at 0K	-692.775355
Energy at 298.15K	-692.775288
HF Energy	-692.775355
Nuclear repulsion energy	69.110349

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	0.774
2	C	-0.423
3	N	-0.351

	x	y	z	Total
	0.000	0.000	12.145	12.145
CHELPG
AIM
ESP

	x	y	z
x	2.977	-0.000	-0.000
y	-0.000	2.977	0.000
z	-0.000	0.000	5.921