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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	-692.486789
Energy at 298.15K	-692.486032
HF Energy	-692.486789
Nuclear repulsion energy	61.312371

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2228	2134	2.23
2	Σ	293	281	57.77
3	Π	38	37	9.18
3	Π	38	37	9.18

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.300
C2	0.000	0.000	-1.272
N3	0.000	0.000	-2.439

	K1	C2	N3
K1		2.5724	3.7396
C2	2.5724		1.1672
N3	3.7396	1.1672

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

using model chemistry: HSEh1PBE/6-31G(2df,p)

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	-692.489698
Energy at 298.15K
HF Energy	-692.489698
Nuclear repulsion energy	64.905319

	hartrees
Energy at 0K	-692.496364
Energy at 298.15K	-692.496275
HF Energy	-692.496364
Nuclear repulsion energy	69.156026

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	0.646
2	C	-0.417
3	N	-0.229

	x	y	z	Total
	0.000	0.000	11.779	11.779
CHELPG
AIM
ESP

	x	y	z
x	3.475	0.000	-0.001
y	0.000	3.474	-0.000
z	-0.001	-0.000	6.589