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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	-692.105924
Energy at 298.15K	-692.105292
HF Energy	-691.496665
Nuclear repulsion energy	60.571560

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2040	1935	14.28
2	Σ	287	272	63.42
3	Π	73	69	13.26
3	Π	73	69	13.26

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.315
C2	0.000	0.000	-1.284
N3	0.000	0.000	-2.469

	K1	C2	N3
K1		2.5984	3.7835
C2	2.5984		1.1852
N3	3.7835	1.1852

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

using model chemistry: MP2=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	-692.105415
Energy at 298.15K
HF Energy	-691.504970
Nuclear repulsion energy	63.954350

	hartrees
Energy at 0K	-692.113022
Energy at 298.15K	-692.112947
HF Energy	-691.504845
Nuclear repulsion energy	68.508290

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		3.6416	2.4524
C2	3.6416		1.1892
N3	2.4524	1.1892

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		2.6955	2.5604
C2	2.6955		1.1924
N3	2.5604	1.1924