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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	-688.145313
Energy at 298.15K	-688.144591
HF Energy	-687.956128
Nuclear repulsion energy	59.791361

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2198	2046	2.50
2	Σ	270	252	49.39
3	Π	55	51	19.00
3	Π	55	51	19.00

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.341
C2	0.000	0.000	-1.326
N3	0.000	0.000	-2.504

	K1	C2	N3
K1		2.6665	3.8448
C2	2.6665		1.1783
N3	3.8448	1.1783

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

using model chemistry: CID/3-21G*

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	-688.150465
Energy at 298.15K
HF Energy	-687.968237
Nuclear repulsion energy	63.532317

	hartrees
Energy at 0K	-688.155038
Energy at 298.15K	-688.154867
HF Energy	-687.968065
Nuclear repulsion energy	67.028488

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		3.6686	2.4822
C2	3.6686		1.1863
N3	2.4822	1.1863

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		2.8557	2.5879
C2	2.8557		1.1880
N3	2.5879	1.1880