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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	-253.389235
Energy at 298.15K	-253.388846
HF Energy	-253.312292
Nuclear repulsion energy	46.914457

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2104	2003	12.03
2	Σ	408	388	44.50
3	Π	176	168	23.74
3	Π	176	168	23.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.652
N2	0.000	0.000	-1.837
Na3	0.000	0.000	1.525

	C1	N2	Na3
C1		1.1849	2.1776
N2	1.1849		3.3624
Na3	2.1776	3.3624

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

using model chemistry: B2PLYP=FULL/3-21G

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	-253.390806
Energy at 298.15K	-253.390492
HF Energy	-253.314758
Nuclear repulsion energy	51.664947

	hartrees
Energy at 0K	-253.390446
Energy at 298.15K	-253.389740
HF Energy	-253.317517
Nuclear repulsion energy	49.145340

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		1.1997	2.4613
N2	1.1997		2.1502
Na3	2.4613	2.1502

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	89.947		C1	Na3	N2	29.172
N2	C1	Na3	60.881

	C1	N2	Na3
C1		1.1936	3.2528
N2	1.1936		2.0593
Na3	3.2528	2.0593