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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	-692.651681
Energy at 298.15K	-692.651245
HF Energy	-692.651681
Nuclear repulsion energy	60.709313

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2209	2209	0.01
2	Σ	308	308	54.72
3	Π	122	122	15.10
3	Π	122	122	15.10

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.313
C2	0.000	0.000	-1.283
N3	0.000	0.000	-2.463

	K1	C2	N3
K1		2.5958	3.7761
C2	2.5958		1.1803
N3	3.7761	1.1803

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	-692.654126
Energy at 298.15K	-692.653630
HF Energy	-692.654126
Nuclear repulsion energy	63.945170

	hartrees
Energy at 0K	-692.654726
Energy at 298.15K	-692.654570
HF Energy	-692.654726
Nuclear repulsion energy	67.564989

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	0.728
2	C	-0.299
3	N	-0.429

	x	y	z	Total
	0.000	0.000	12.794	12.794
CHELPG
AIM
ESP

	x	y	z
x	2.483	0.000	-0.002
y	0.000	2.483	-0.001
z	-0.002	-0.001	5.215