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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	-691.755001
Energy at 298.15K	-691.754427
HF Energy	-691.442274
Nuclear repulsion energy	60.498641

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2292	2151	0.22
2	Σ	292	274	58.47
3	Π	89	83	10.76
3	Π	89	83	10.76

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.322
C2	0.000	0.000	-1.302
N3	0.000	0.000	-2.474

	K1	C2	N3
K1		2.6246	3.7960
C2	2.6246		1.1714
N3	3.7960	1.1714

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

using model chemistry: MP3=FULL/6-31G*

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	-691.755378
Energy at 298.15K
HF Energy	-691.447654
Nuclear repulsion energy	63.906781

	hartrees
Energy at 0K	-691.762686
Energy at 298.15K	-691.762604
HF Energy	-691.450677
Nuclear repulsion energy	68.243990

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		3.6471	2.4677
C2	3.6471		1.1793
N3	2.4677	1.1793

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		2.7102	2.5926
C2	2.7102		1.1798
N3	2.5926	1.1798