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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C*V	¹Σ
1	2	yes	CS	¹A

	hartrees
Energy at 0K	-254.590361
Energy at 298.15K	-254.585247
HF Energy	-254.163171
Nuclear repulsion energy	46.698108

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2454	2312	0.26
2	Σ	368	347	63.79
3	Π	126	119	15.26
3	Π	126	119	15.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.679
N2	0.000	0.000	-1.869
Na3	0.000	0.000	1.559

	C1	N2	Na3
C1		1.1900	2.2382
N2	1.1900		3.4281
Na3	2.2382	3.4281

All results from a given calculation for NaCN (Sodium Cyanide)

using model chemistry: G2

States and conformations

Conformer 1 (C*V)

Conformer 2 (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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-254.594397
Energy at 298.15K	-254.594189
HF Energy	-254.170857
Nuclear repulsion energy	51.636086

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	0.000		C1	Na3	N2	0.000
N2	C1	Na3	180.000

	C1	N2	Na3
C1		1.2000	2.3663
N2	1.2000		2.2689
Na3	2.3663	2.2689

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	88.537		C1	Na3	N2	28.020
N2	C1	Na3	63.443