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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	-254.021606
Energy at 298.15K	-254.021025
HF Energy	-254.021606
Nuclear repulsion energy	47.039009

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2190	2170	1.80
2	Σ	379	375	53.88
3	Π	124	123	11.75
3	Π	124	123	11.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.671
N2	0.000	0.000	-1.835
Na3	0.000	0.000	1.534

	C1	N2	Na3
C1		1.1635	2.2050
N2	1.1635		3.3684
Na3	2.2050	3.3684

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

using model chemistry: LSDA/aug-cc-pVTZ

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	-254.024897
Energy at 298.15K	-254.024697
HF Energy	-254.024897
Nuclear repulsion energy	52.553978

	hartrees
Energy at 0K	-254.020362
Energy at 298.15K	-254.019553
HF Energy	-254.020362
Nuclear repulsion energy	49.227082

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	0.000		C1	Na3	N2	0.000
N2	C1	Na3	180.000

Number	Element	Mulliken
1	C	-0.309
2	N	-0.257
3	Na	0.566

	x	y	z	Total
	0.000	0.000	10.422	10.422
CHELPG
AIM
ESP

	x	y	z
x	3.724	-0.000	0.000
y	-0.000	3.723	0.000
z	0.000	0.000	6.741