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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C*V	¹Σ
1	3	yes	C*V	¹Σ

	hartrees
Energy at 0K	-254.534935
Energy at 298.15K	-254.534313
HF Energy	-254.215429
Nuclear repulsion energy	46.517868

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2287	2287	1.33
2	Σ	363	363	63.40
3	Π	116	116	13.97
3	Π	116	116	13.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.702
N2	0.000	0.000	-1.859
Na3	0.000	0.000	1.566

	C1	N2	Na3
C1		1.1566	2.2675
N2	1.1566		3.4242
Na3	2.2675	3.4242

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

using model chemistry: CID/cc-pCVTZ

States and conformations

Conformer 1 (C*V)

Conformer 2 (CS)

Conformer 3 (C*V)

	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	-254.537223
Energy at 298.15K	-254.536347
HF Energy	-254.221565
Nuclear repulsion energy	48.795897

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		1.1663	3.2951
N2	1.1663		2.1288
Na3	3.2951	2.1288

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