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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	-692.025127
Energy at 298.15K	-692.024510
HF Energy	-691.512598
Nuclear repulsion energy	60.874243

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2289	2115	0.00
2	Σ	278	257	69.36
3	Π	80	74	6.85
3	Π	80	74	6.85

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.318
C2	0.000	0.000	-1.304
N3	0.000	0.000	-2.459

	K1	C2	N3
K1		2.6215	3.7773
C2	2.6215		1.1558
N3	3.7773	1.1558

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

using model chemistry: CID/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	-692.029383
Energy at 298.15K
HF Energy	-691.519506
Nuclear repulsion energy	64.474822

	hartrees
Energy at 0K	-692.032486
Energy at 298.15K	-692.032328
HF Energy	-691.520602
Nuclear repulsion energy	68.386053

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		3.6163	2.4523
C2	3.6163		1.1640
N3	2.4523	1.1640

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		2.7992	2.5374
C2	2.7992		1.1638
N3	2.5374	1.1638