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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	-692.115404
Energy at 298.15K	-692.114761
HF Energy	-691.499565
Nuclear repulsion energy	60.835193

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2271	2271	1.56
2	Σ	286	286	64.94
3	Π	71	71	12.04
3	Π	71	71	12.04

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.315
C2	0.000	0.000	-1.295
N3	0.000	0.000	-2.460

	K1	C2	N3
K1		2.6101	3.7750
C2	2.6101		1.1649
N3	3.7750	1.1649

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

using model chemistry: MP3=FULL/6-311G*

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	-692.117410
Energy at 298.15K
HF Energy	-691.506813
Nuclear repulsion energy	64.299688

	hartrees
Energy at 0K	-692.123216
Energy at 298.15K	-692.123124
HF Energy	-691.507577
Nuclear repulsion energy	68.691367

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
K1	C2	N3	180.000		K1	N3	C2	0.000
C2	K1	N3	0.000

	K1	C2	N3
K1		3.6247	2.4521
C2	3.6247		1.1726
N3	2.4521	1.1726

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
K1	C2	N3	0.000		K1	N3	C2	180.000
C2	K1	N3	0.000

	K1	C2	N3
K1		2.7215	2.5517
C2	2.7215		1.1732
N3	2.5517	1.1732