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

	hartrees
Energy at 0K	-254.869179
Energy at 298.15K	-254.868696
HF Energy	-254.790490
Nuclear repulsion energy	46.405991

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2079	2079	5.79
2	Σ	382	382	51.53
3	Π	155	155	19.35
3	Π	155	155	19.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.663
N2	0.000	0.000	-1.858
Na3	0.000	0.000	1.544

	C1	N2	Na3
C1		1.1944	2.2076
N2	1.1944		3.4020
Na3	2.2076	3.4020

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

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

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	-254.866679
Energy at 298.15K	-254.866317
HF Energy	-254.789273
Nuclear repulsion energy	50.958410

	hartrees
Energy at 0K	-254.867658
Energy at 298.15K	-254.867022
HF Energy	-254.793647
Nuclear repulsion energy	48.637354

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		1.2070	2.4665
N2	1.2070		2.2164
Na3	2.4665	2.2164

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	86.943		C1	Na3	N2	29.251
N2	C1	Na3	63.806

	C1	N2	Na3
C1		1.2025	3.2884
N2	1.2025		2.0860
Na3	3.2884	2.0860