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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C*V	¹Σ
1	2	yes	C*V	¹Σ

	hartrees
Energy at 0K	-15.462086
Energy at 298.15K	-15.461454
HF Energy	-15.261580
Nuclear repulsion energy	9.932165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1808	1747	5.71
2	Σ	239	231	46.65
3	Π	92	89	16.84
3	Π	92	89	16.84

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.388
C2	0.000	0.000	-1.358
N3	0.000	0.000	-2.603

	K1	C2	N3
K1		2.7461	3.9915
C2	2.7461		1.2453
N3	3.9915	1.2453

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

using model chemistry: MP2/CEP-31G

States and conformations

Conformer 1 (C*V)

Conformer 2 (C*V)

	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	-15.462099
Energy at 298.15K	-15.461374
HF Energy	-15.273542
Nuclear repulsion energy	10.047961

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		3.8471	2.5990
C2	3.8471		1.2481
N3	2.5990	1.2481

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