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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	-688.157244
Energy at 298.15K	-688.156681
HF Energy	-687.948712
Nuclear repulsion energy	59.583414

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2105	2040	0.96
2	Σ	272	264	42.98
3	Π	98	95	19.46
3	Π	98	95	19.46

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.343
C2	0.000	0.000	-1.323
N3	0.000	0.000	-2.512

	K1	C2	N3
K1		2.6662	3.8548
C2	2.6662		1.1886
N3	3.8548	1.1886

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

using model chemistry: QCISD/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	-688.157302
Energy at 298.15K
HF Energy	-687.956321
Nuclear repulsion energy	62.855910

	hartrees
Energy at 0K	-688.161594
Energy at 298.15K	-688.161426
HF Energy	-687.955203
Nuclear repulsion energy	66.376102

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		3.7097	2.5163
C2	3.7097		1.1934
N3	2.5163	1.1934

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		2.8229	2.6624
C2	2.8229		1.1968
N3	2.6624	1.1968