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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C*V	¹Σ
1	2	yes	CS	¹A
1	3	no	C*V	¹Σ

	hartrees
Energy at 0K	-254.940824
Energy at 298.15K	-254.940367
HF Energy	-254.836270
Nuclear repulsion energy	46.432612

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2148	2043	2.22
2	Σ	370	352	61.33
3	Π	167	158	16.94
3	Π	167	158	16.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.678
N2	0.000	0.000	-1.858
Na3	0.000	0.000	1.553

	C1	N2	Na3
C1		1.1801	2.2311
N2	1.1801		3.4112
Na3	2.2311	3.4112

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

using model chemistry: B2PLYP=FULL/6-31+G**

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	-254.942627
Energy at 298.15K	-254.942323
HF Energy	-254.839602
Nuclear repulsion energy	51.328236

	hartrees
Energy at 0K	-254.941193
Energy at 298.15K	-254.940582
HF Energy	-254.839686
Nuclear repulsion energy	48.553458

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		1.1903	2.4376
N2	1.1903		2.2232
Na3	2.4376	2.2232

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	85.474		C1	Na3	N2	29.130
N2	C1	Na3	65.396

	C1	N2	Na3
C1		1.1887	3.3021
N2	1.1887		2.1134
Na3	3.3021	2.1134