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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	-691.827107
Energy at 298.15K	-691.826473
HF Energy	-691.505569
Nuclear repulsion energy	58.727447

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2029	1953
2	Σ	256	246
3	Π	83	80
3	Π	83	80

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.372
C2	0.000	0.000	-1.367
N3	0.000	0.000	-2.551

	K1	C2	N3
K1		2.7381	3.9230
C2	2.7381		1.1849
N3	3.9230	1.1849

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

using model chemistry: MP4/TZVP

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	-691.827997
Energy at 298.15K	-691.827300
HF Energy	-691.513383
Nuclear repulsion energy	61.705429

	hartrees
Energy at 0K	-691.829993
Energy at 298.15K	-691.829795
HF Energy	-691.511426
Nuclear repulsion energy	65.393572

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		3.7878	2.5999
C2	3.7878		1.1879
N3	2.5999	1.1879

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		2.8642	2.7464
C2	2.8642		1.1880
N3	2.7464	1.1880