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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	-691.999333
Energy at 298.15K	-691.998684
HF Energy	-691.497532
Nuclear repulsion energy	60.510427

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2113	2035
2	Σ	284	273
3	Π	70	68
3	Π	70	68

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.318
C2	0.000	0.000	-1.291
N3	0.000	0.000	-2.472

	K1	C2	N3
K1		2.6096	3.7901
C2	2.6096		1.1805
N3	3.7901	1.1805

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

using model chemistry: QCISD(T)/6-311G*

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	-692.000901
Energy at 298.15K
HF Energy	-691.505175
Nuclear repulsion energy	63.940666

	hartrees
Energy at 0K	-692.007078
Energy at 298.15K	-692.006982
HF Energy	-691.505713
Nuclear repulsion energy	68.371450

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		3.6428	2.4552
C2	3.6428		1.1876
N3	2.4552	1.1876

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		2.7209	2.5595
C2	2.7209		1.1886
N3	2.5595	1.1886