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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	-692.296124
Energy at 298.15K	-692.295536
HF Energy	-691.510578
Nuclear repulsion energy	60.661399

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2119	2119
2	Σ	278	278
3	Π	88	88
3	Π	88	88

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.316
C2	0.000	0.000	-1.292
N3	0.000	0.000	-2.466

	K1	C2	N3
K1		2.6079	3.7823
C2	2.6079		1.1745
N3	3.7823	1.1745

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

using model chemistry: QCISD(T)=FULL/6-311+G(3df,2p)

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	-692.298417
Energy at 298.15K
HF Energy	-691.518028
Nuclear repulsion energy	64.149411

	hartrees
Energy at 0K	-692.302498
Energy at 298.15K	-692.302363
HF Energy	-691.518569
Nuclear repulsion energy	68.354563

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		3.6316	2.4503
C2	3.6316		1.1813
N3	2.4503	1.1813

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		2.7409	2.5558
C2	2.7409		1.1815
N3	2.5558	1.1815