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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	-692.691481
Energy at 298.15K	-692.690856
HF Energy	-692.691481
Nuclear repulsion energy	60.907191

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2272	2159	0.07
2	Σ	307	292	56.17
3	Π	69	66	10.40
3	Π	69	66	10.40

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.312
C2	0.000	0.000	-1.288
N3	0.000	0.000	-2.456

	K1	C2	N3
K1		2.6001	3.7681
C2	2.6001		1.1681
N3	3.7681	1.1681

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

using model chemistry: M06-2X/6-31G**

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	-692.692856
Energy at 298.15K
HF Energy	-692.692856
Nuclear repulsion energy	64.291298

	hartrees
Energy at 0K	-692.700574
Energy at 298.15K	-692.700551
HF Energy	-692.700574
Nuclear repulsion energy	68.844556

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	0.697
2	C	-0.244
3	N	-0.452

	x	y	z	Total
	0.000	0.000	12.230	12.230
CHELPG
AIM
ESP

	x	y	z
x	2.961	0.000	0.000
y	0.000	2.962	0.001
z	0.000	0.001	5.925