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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	-691.898740
Energy at 298.15K	-691.898148
HF Energy	-691.447702
Nuclear repulsion energy	60.981672

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2049	1926	13.57
2	Σ	295	277	60.45
3	Π	82	77	10.97
3	Π	82	77	10.97

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.304
C2	0.000	0.000	-1.268
N3	0.000	0.000	-2.451

	K1	C2	N3
K1		2.5719	3.7551
C2	2.5719		1.1833
N3	3.7551	1.1833

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

using model chemistry: MP2=FULL/6-31G(2df,p)

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	-691.898790
Energy at 298.15K
HF Energy	-691.456268
Nuclear repulsion energy	64.590293

	hartrees
Energy at 0K	-691.907807
Energy at 298.15K	-691.907744
HF Energy	-691.458745
Nuclear repulsion energy	69.084333

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		3.6034	2.4159
C2	3.6034		1.1875
N3	2.4159	1.1875

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		2.6498	2.5454
C2	2.6498		1.1906
N3	2.5454	1.1906