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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	-255.011747
Energy at 298.15K	-255.011154
HF Energy	-254.857743
Nuclear repulsion energy	46.488814

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2149	2149	7.01
2	Σ	371	371	56.29
3	Π	125	125	17.60
3	Π	125	125	17.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.686
N2	0.000	0.000	-1.857
Na3	0.000	0.000	1.556

	C1	N2	Na3
C1		1.1714	2.2420
N2	1.1714		3.4134
Na3	2.2420	3.4134

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

using model chemistry: B2PLYP=FULL/6-311G*

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	-255.016857
Energy at 298.15K	-255.016623
HF Energy	-254.863662
Nuclear repulsion energy	51.730626

	hartrees
Energy at 0K	-255.012003
Energy at 298.15K	-255.011106
HF Energy	-254.861306
Nuclear repulsion energy	48.708895

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		1.1822	2.3885
N2	1.1822		2.2257
Na3	2.3885	2.2257

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	82.947		C1	Na3	N2	29.419
N2	C1	Na3	67.634

	C1	N2	Na3
C1		1.1803	3.2941
N2	1.1803		2.1139
Na3	3.2941	2.1139