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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	-692.702586
Energy at 298.15K	-692.702046
HF Energy	-692.702586
Nuclear repulsion energy	60.536665

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2250	2142	0.38
2	Σ	300	285	61.69
3	Π	94	90	11.70
3	Π	94	90	11.70

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.322
C2	0.000	0.000	-1.302
N3	0.000	0.000	-2.472

	K1	C2	N3
K1		2.6240	3.7940
C2	2.6240		1.1700
N3	3.7940	1.1700

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

using model chemistry: M06-2X/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	-692.706468
Energy at 298.15K	-692.705898
HF Energy	-692.706468
Nuclear repulsion energy	63.872912

	hartrees
Energy at 0K	-692.708946
Energy at 298.15K	-692.708846
HF Energy	-692.708946
Nuclear repulsion energy	68.302642

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	1.003
2	C	-0.600
3	N	-0.403

	x	y	z	Total
	0.000	0.000	12.847	12.847
CHELPG
AIM
ESP

	x	y	z
x	3.221	0.000	-0.000
y	0.000	3.221	0.000
z	-0.000	0.000	6.450