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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	-692.124429
Energy at 298.15K	-692.123820
HF Energy	-691.510372
Nuclear repulsion energy	60.556692

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2115	2087
2	Σ	276	273
3	Π	83	81
3	Π	83	81

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.319
C2	0.000	0.000	-1.294
N3	0.000	0.000	-2.470

	K1	C2	N3
K1		2.6129	3.7890
C2	2.6129		1.1762
N3	3.7890	1.1762

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

using model chemistry: CCSD(T)/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	-692.126853
Energy at 298.15K
HF Energy	-691.517798
Nuclear repulsion energy	64.045492

	hartrees
Energy at 0K	-692.130998
Energy at 298.15K	-692.130857
HF Energy	-691.518416
Nuclear repulsion energy	68.222200

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		3.6375	2.4544
C2	3.6375		1.1831
N3	2.4544	1.1831

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		2.7489	2.5596
C2	2.7489		1.1832
N3	2.5596	1.1832