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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	-692.817563
Energy at 298.15K	-692.816944
HF Energy	-692.817563
Nuclear repulsion energy	61.186267

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2178	2178	3.71
2	Σ	286	286	64.26
3	Π	77	77	11.06
3	Π	77	77	11.06

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.303
C2	0.000	0.000	-1.274
N3	0.000	0.000	-2.444

	K1	C2	N3
K1		2.5770	3.7471
C2	2.5770		1.1701
N3	3.7471	1.1701

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

using model chemistry: TPSSh/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	-692.819990
Energy at 298.15K
HF Energy	-692.819990
Nuclear repulsion energy	64.666856

	hartrees
Energy at 0K	-692.823959
Energy at 298.15K	-692.823814
HF Energy	-692.823959
Nuclear repulsion energy	68.841176

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	0.758
2	C	-0.416
3	N	-0.342

	x	y	z	Total
	0.000	0.000	11.855	11.855
CHELPG
AIM
ESP

<r²>	99.703
(<r²>)^1/2	9.985