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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	-691.823290
Energy at 298.15K	-691.822661
HF Energy	-691.506869
Nuclear repulsion energy	58.885257

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2129	2051
2	Σ	255	246
3	Π	85	82
3	Π	85	82

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.370
C2	0.000	0.000	-1.368
N3	0.000	0.000	-2.545

	K1	C2	N3
K1		2.7383	3.9154
C2	2.7383		1.1771
N3	3.9154	1.1771

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

using model chemistry: QCISD(T)/TZVP

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	-691.824599
Energy at 298.15K	-691.823877
HF Energy	-691.514416
Nuclear repulsion energy	61.890293

	hartrees
Energy at 0K	-691.826357
Energy at 298.15K	-691.826154
HF Energy	-691.512624
Nuclear repulsion energy	65.550284

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		3.7779	2.5974
C2	3.7779		1.1806
N3	2.5974	1.1806

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		2.8728	2.7359
C2	2.8728		1.1804
N3	2.7359	1.1804