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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	-690.847913
Energy at 298.15K	-690.847320
HF Energy	-690.847913
Nuclear repulsion energy	61.400701

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2190	2149	2.18
2	Σ	305	299	47.98
3	Π	79	77	10.36
3	Π	79	77	10.36

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.294
C2	0.000	0.000	-1.258
N3	0.000	0.000	-2.435

	K1	C2	N3
K1		2.5524	3.7289
C2	2.5524		1.1765
N3	3.7289	1.1765

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

using model chemistry: LSDA/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	-690.846938
Energy at 298.15K
HF Energy	-690.846938
Nuclear repulsion energy	64.819018

	hartrees
Energy at 0K	-690.856057
Energy at 298.15K	-690.856020
HF Energy	-690.856057
Nuclear repulsion energy	69.587839

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	0.619
2	C	-0.226
3	N	-0.393

	x	y	z	Total
	0.000	0.000	11.367	11.367
CHELPG
AIM
ESP

<r²>	98.687
(<r²>)^1/2	9.934