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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	-685.183523
Energy at 298.15K	-685.183223
HF Energy	-685.183523
Nuclear repulsion energy	61.287666

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2311	2040	44.88
2	Σ	365	322	31.61
3	Π	172	152	8.37
3	Π	172	152	8.37

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.291
C2	0.000	0.000	-1.243
N3	0.000	0.000	-2.438

	K1	C2	N3
K1		2.5336	3.7285
C2	2.5336		1.1949
N3	3.7285	1.1949

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

using model chemistry: HSEh1PBE/STO-3G

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	-685.169869
Energy at 298.15K	-685.169222
HF Energy	-685.169869
Nuclear repulsion energy	64.058495

	hartrees
Energy at 0K	-685.183944
Energy at 298.15K	-685.183994
HF Energy	-685.183944
Nuclear repulsion energy	69.863479

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	0.476
2	C	-0.157
3	N	-0.318

	x	y	z	Total
	0.000	0.000	9.862	9.862
CHELPG
AIM
ESP

<r²>	96.872
(<r²>)^1/2	9.842