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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C*V	¹Σ
1	2	no	CS	¹A
1	3	no	C*V	¹Σ

	hartrees
Energy at 0K	-254.944338
Energy at 298.15K	-254.943812
HF Energy	-254.944338
Nuclear repulsion energy	46.410226

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2147	2123	2.52
2	Σ	362	358	50.83
3	Π	146	145	19.75
3	Π	146	145	19.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.687
N2	0.000	0.000	-1.860
Na3	0.000	0.000	1.558

	C1	N2	Na3
C1		1.1739	2.2449
N2	1.1739		3.4187
Na3	2.2449	3.4187

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

using model chemistry: PBEPBEultrafine/TZVP

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	-254.943698
Energy at 298.15K	-254.943418
HF Energy	-254.943698
Nuclear repulsion energy	51.506101

	hartrees
Energy at 0K	-254.943000
Energy at 298.15K	-254.942351
HF Energy	-254.943000
Nuclear repulsion energy	48.470854

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	-0.564
2	N	-0.250
3	Na	0.815

	x	y	z	Total
	0.000	0.000	10.468	10.468
CHELPG
AIM
ESP

<r²>	63.852
(<r²>)^1/2	7.991