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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	-691.907775
Energy at 298.15K	-691.907178
HF Energy	-691.450376
Nuclear repulsion energy	61.281508

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2275	2275	1.38
2	Σ	295	295	62.56
3	Π	80	80	9.79
3	Π	80	80	9.79

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.303
C2	0.000	0.000	-1.278
N3	0.000	0.000	-2.441

	K1	C2	N3
K1		2.5805	3.7438
C2	2.5805		1.1634
N3	3.7438	1.1634

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

using model chemistry: MP3=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	-691.910211
Energy at 298.15K
HF Energy	-691.457862
Nuclear repulsion energy	64.929685

	hartrees
Energy at 0K	-691.917425
Energy at 298.15K	-691.917342
HF Energy	-691.461146
Nuclear repulsion energy	69.268191

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		3.5868	2.4152
C2	3.5868		1.1716
N3	2.4152	1.1716

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		2.6728	2.5374
C2	2.6728		1.1721
N3	2.5374	1.1721