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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	-691.609605
Energy at 298.15K	-691.609079
HF Energy	-691.387945
Nuclear repulsion energy	59.080507

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1919	1823	8.46
2	Σ	278	264	48.99
3	Π	107	102	17.45
3	Π	107	102	17.45

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.348
C2	0.000	0.000	-1.315
N3	0.000	0.000	-2.531

	K1	C2	N3
K1		2.6632	3.8788
C2	2.6632		1.2156
N3	3.8788	1.2156

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

using model chemistry: MP2=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	-691.606394
Energy at 298.15K	-691.605609
HF Energy	-691.397202
Nuclear repulsion energy	62.316384

	hartrees
Energy at 0K	-691.610405
Energy at 298.15K	-691.610214
HF Energy	-691.391307
Nuclear repulsion energy	65.808098

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		3.7381	2.5209
C2	3.7381		1.2172
N3	2.5209	1.2172

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		2.7847	2.7100
C2	2.7847		1.2229
N3	2.7100	1.2229