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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	-691.584086
Energy at 298.15K	-691.583574
HF Energy	-691.392273
Nuclear repulsion energy	59.566827

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2176	2035	0.03
2	Σ	278	260	52.62
3	Π	111	103	15.32
3	Π	111	103	15.32

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.344
C2	0.000	0.000	-1.324
N3	0.000	0.000	-2.512

	K1	C2	N3
K1		2.6673	3.8560
C2	2.6673		1.1887
N3	3.8560	1.1887

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

using model chemistry: CID/6-31G

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	-691.585049
Energy at 298.15K	-691.584395
HF Energy	-691.400101
Nuclear repulsion energy	62.955985

	hartrees
Energy at 0K	-691.585503
Energy at 298.15K	-691.585261
HF Energy	-691.396140
Nuclear repulsion energy	66.191937

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		3.7026	2.5069
C2	3.7026		1.1957
N3	2.5069	1.1957

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		2.8917	2.6299
C2	2.8917		1.1970
N3	2.6299	1.1970