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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	-254.946284
Energy at 298.15K	-254.945591
HF Energy	-254.845771
Nuclear repulsion energy	46.354976

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2147	2058	7.01
2	Σ	368	353	53.64
3	Π	96	92	20.22
3	Π	96	92	20.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.681
N2	0.000	0.000	-1.862
Na3	0.000	0.000	1.556

	C1	N2	Na3
C1		1.1808	2.2373
N2	1.1808		3.4180
Na3	2.2373	3.4180

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

using model chemistry: B2PLYP=FULL/cc-pVDZ

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	-254.953175
Energy at 298.15K	-254.952919
HF Energy	-254.853948
Nuclear repulsion energy	51.584350

	hartrees
Energy at 0K	-254.948297
Energy at 298.15K
HF Energy	-254.850992
Nuclear repulsion energy	48.566819

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		1.1919	2.3883
N2	1.1919		2.2249
Na3	2.3883	2.2249

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	82.773		C1	Na3	N2	29.677
N2	C1	Na3	67.550

	C1	N2	Na3
C1		1.1911	3.2998
N2	1.1911		2.1086
Na3	3.2998	2.1086