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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	-690.939194
Energy at 298.15K	-690.938605
HF Energy	-690.939194
Nuclear repulsion energy	62.157199

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2177	2177	3.69
2	Σ	300	300	68.73
3	Π	80	80	6.75
3	Π	80	80	6.75

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.278
C2	0.000	0.000	-1.240
N3	0.000	0.000	-2.405

	K1	C2	N3
K1		2.5176	3.6823
C2	2.5176		1.1647
N3	3.6823	1.1647

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

using model chemistry: LSDA/6-311+G(3df,2p)

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	-690.940933
Energy at 298.15K
HF Energy	-690.940933
Nuclear repulsion energy	65.706709

	hartrees
Energy at 0K	-690.945600
Energy at 298.15K	-690.945499
HF Energy	-690.945600
Nuclear repulsion energy	70.290735

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	0.925
2	C	-0.317
3	N	-0.608

	x	y	z	Total
	0.000	0.000	11.631	11.631
CHELPG
AIM
ESP

<r²>	96.940
(<r²>)^1/2	9.846