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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	-251.845698
Energy at 298.15K	-251.845372
HF Energy	-251.845698
Nuclear repulsion energy	47.325440

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2178	2015	19.80
2	Σ	523	484	57.35
3	Π	198	183	11.40
3	Π	198	183	11.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.607
N2	0.000	0.000	-1.819
Na3	0.000	0.000	1.489

	C1	N2	Na3
C1		1.2115	2.0962
N2	1.2115		3.3077
Na3	2.0962	3.3077

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

using model chemistry: BLYP/STO-3G

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	-251.841794
Energy at 298.15K	-251.841736
HF Energy	-251.841794
Nuclear repulsion energy	53.426147

	hartrees
Energy at 0K	-251.838039
Energy at 298.15K	-251.837536
HF Energy	-251.838039
Nuclear repulsion energy	49.431399

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	-0.329
2	N	-0.349
3	Na	0.678

	x	y	z	Total
	0.000	0.000	9.437	9.437
CHELPG
AIM
ESP

<r²>	58.087
(<r²>)^1/2	7.621