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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	-691.897675
Energy at 298.15K	-691.897052
HF Energy	-691.449346
Nuclear repulsion energy	61.008777

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2182	2067	2.47
2	Σ	292	276	61.29
3	Π	74	70	9.73
3	Π	74	70	9.73

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.307
C2	0.000	0.000	-1.278
N3	0.000	0.000	-2.451

	K1	C2	N3
K1		2.5847	3.7581
C2	2.5847		1.1734
N3	3.7581	1.1734

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

using model chemistry: QCISD/6-31G(2df,p)

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	-691.900424
Energy at 298.15K
HF Energy	-691.456998
Nuclear repulsion energy	64.650925

	hartrees
Energy at 0K	-691.907472
Energy at 298.15K	-691.907383
HF Energy	-691.460238
Nuclear repulsion energy	69.002337

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		3.6011	2.4193
C2	3.6011		1.1817
N3	2.4193	1.1817

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		2.6824	2.5395
C2	2.6824		1.1823
N3	2.5395	1.1823