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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	-692.267427
Energy at 298.15K	-692.266828
HF Energy	-691.511653
Nuclear repulsion energy	60.764576

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2191	2191	0.97
2	Σ	278	278	67.59
3	Π	85	85	7.51
3	Π	85	85	7.51

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.317
C2	0.000	0.000	-1.296
N3	0.000	0.000	-2.463

	K1	C2	N3
K1		2.6131	3.7794
C2	2.6131		1.1663
N3	3.7794	1.1663

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

using model chemistry: CCSD=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	-692.270178
Energy at 298.15K
HF Energy	-691.518844
Nuclear repulsion energy	64.267785

	hartrees
Energy at 0K	-692.273932
Energy at 298.15K	-692.273794
HF Energy	-691.519576
Nuclear repulsion energy	68.449477

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		3.6264	2.4528
C2	3.6264		1.1735
N3	2.4528	1.1735

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		2.7528	2.5503
C2	2.7528		1.1736
N3	2.5503	1.1736