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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	-254.490937
Energy at 298.15K	-254.490249
HF Energy	-254.179541
Nuclear repulsion energy	45.942030

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2131	2053
2	Σ	358	345
3	Π	100	97
3	Π	100	97

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.691
N2	0.000	0.000	-1.879
Na3	0.000	0.000	1.573

	C1	N2	Na3
C1		1.1884	2.2632
N2	1.1884		3.4516
Na3	2.2632	3.4516

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

using model chemistry: CCSD(T)=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	-254.498289
Energy at 298.15K	-254.498008
HF Energy	-254.189097
Nuclear repulsion energy	51.100932

	hartrees
Energy at 0K	-254.493062
Energy at 298.15K
HF Energy	-254.188292
Nuclear repulsion energy	48.186113

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		1.1994	2.4211
N2	1.1994		2.2461
Na3	2.4211	2.2461

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	83.372		C1	Na3	N2	29.479
N2	C1	Na3	67.149

	C1	N2	Na3
C1		1.1983	3.3268
N2	1.1983		2.1285
Na3	3.3268	2.1285