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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	-692.452944
Energy at 298.15K	-692.452303
HF Energy	-692.452944
Nuclear repulsion energy	60.818992

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2245	2134	0.52
2	Σ	292	277	54.50
3	Π	70	67	10.34
3	Π	70	67	10.35

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.313
C2	0.000	0.000	-1.288
N3	0.000	0.000	-2.460

	K1	C2	N3
K1		2.6010	3.7726
C2	2.6010		1.1716
N3	3.7726	1.1716

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

using model chemistry: PBE1PBE/6-31G*

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	-692.453179
Energy at 298.15K
HF Energy	-692.453179
Nuclear repulsion energy	64.213068

	hartrees
Energy at 0K	-692.460499
Energy at 298.15K	-692.460407
HF Energy	-692.460499
Nuclear repulsion energy	68.561859

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	0.682
2	C	-0.246
3	N	-0.436

	x	y	z	Total
	0.000	0.000	12.058	12.058
CHELPG
AIM
ESP

<r²>	100.893
(<r²>)^1/2	10.045