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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	-691.748626
Energy at 298.15K	-691.748056
HF Energy	-691.439143
Nuclear repulsion energy	60.110647

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2055	1938	9.88
2	Σ	292	275	56.12
3	Π	90	85	12.01
3	Π	90	85	12.01

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.326
C2	0.000	0.000	-1.295
N3	0.000	0.000	-2.488

	K1	C2	N3
K1		2.6206	3.8133
C2	2.6206		1.1927
N3	3.8133	1.1927

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

using model chemistry: MP2/6-31G*

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	-691.746459
Energy at 298.15K
HF Energy	-691.445610
Nuclear repulsion energy	63.452452

	hartrees
Energy at 0K	-691.755727
Energy at 298.15K	-691.755658
HF Energy	-691.447830
Nuclear repulsion energy	67.924494

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		3.6708	2.4740
C2	3.6708		1.1968
N3	2.4740	1.1968

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		2.6935	2.6063
C2	2.6935		1.1998
N3	2.6063	1.1998