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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	-692.078597
Energy at 298.15K	-692.077986
HF Energy	-691.509280
Nuclear repulsion energy	60.563167

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2033	1918	8.84
2	Σ	278	262	67.82
3	Π	82	77	8.62
3	Π	82	77	8.62

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.316
C2	0.000	0.000	-1.287
N3	0.000	0.000	-2.469

	K1	C2	N3
K1		2.6030	3.7855
C2	2.6030		1.1825
N3	3.7855	1.1825

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

using model chemistry: MP2/6-311+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	-692.079295
Energy at 298.15K
HF Energy	-691.517308
Nuclear repulsion energy	64.030892

	hartrees
Energy at 0K	-692.084535
Energy at 298.15K	-692.084406
HF Energy	-691.517401
Nuclear repulsion energy	68.299626

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		3.6375	2.4508
C2	3.6375		1.1867
N3	2.4508	1.1867

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		2.7222	2.5650
C2	2.7222		1.1885
N3	2.5650	1.1885