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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	-254.468188
Energy at 298.15K	-254.467525
HF Energy	-254.159978
Nuclear repulsion energy	45.988419

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2148	2061
2	Σ	358	343
3	Π	110	105
3	Π	110	105

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.692
N2	0.000	0.000	-1.877
Na3	0.000	0.000	1.572

	C1	N2	Na3
C1		1.1851	2.2644
N2	1.1851		3.4495
Na3	2.2644	3.4495

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

using model chemistry: QCISD(T)/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	-254.475223
Energy at 298.15K	-254.474978
HF Energy	-254.167665
Nuclear repulsion energy	51.162867

	hartrees
Energy at 0K	-254.466689
Energy at 298.15K
HF Energy	-254.164809
Nuclear repulsion energy	48.213536

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		1.1965	2.3996
N2	1.1965		2.2601
Na3	2.3996	2.2601

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	81.690		C1	Na3	N2	29.563
N2	C1	Na3	68.747

	C1	N2	Na3
C1		1.1942	3.3268
N2	1.1942		2.1326
Na3	3.3268	2.1326