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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	-692.520064
Energy at 298.15K	-692.519475
HF Energy	-692.520064
Nuclear repulsion energy	60.091912

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2228	2138	0.00
2	Σ	265	254	55.14
3	Π	92	88	15.09
3	Π	92	88	15.09

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.338
C2	0.000	0.000	-1.329
N3	0.000	0.000	-2.493

	K1	C2	N3
K1		2.6672	3.8307
C2	2.6672		1.1635
N3	3.8307	1.1635

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

using model chemistry: PBE1PBE/TZVP

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	-692.522299
Energy at 298.15K	-692.521674
HF Energy	-692.522299
Nuclear repulsion energy	63.369048

	hartrees
Energy at 0K	-692.523996
Energy at 298.15K	-692.523809
HF Energy	-692.523996
Nuclear repulsion energy	67.203173

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	0.911
2	C	-0.635
3	N	-0.276

	x	y	z	Total
	0.000	0.000	13.236	13.236
CHELPG
AIM
ESP

<r²>	104.123
(<r²>)^1/2	10.204