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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	-691.756093
Energy at 298.15K	-691.755525
HF Energy	-691.441116
Nuclear repulsion energy	60.296186

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2187	2083	0.90
2	Σ	290	276	56.60
3	Π	91	87	10.77
3	Π	91	87	10.77

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.325
C2	0.000	0.000	-1.300
N3	0.000	0.000	-2.481

	K1	C2	N3
K1		2.6247	3.8057
C2	2.6247		1.1810
N3	3.8057	1.1810

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

using model chemistry: QCISD/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	-691.756556
Energy at 298.15K
HF Energy	-691.446682
Nuclear repulsion energy	63.679427

	hartrees
Energy at 0K	-691.763776
Energy at 298.15K	-691.763690
HF Energy	-691.449620
Nuclear repulsion energy	68.035142

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		3.6587	2.4697
C2	3.6587		1.1889
N3	2.4697	1.1889

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		2.7160	2.5934
C2	2.7160		1.1895
N3	2.5934	1.1895