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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	-255.120535
Energy at 298.15K	-255.120039
HF Energy	-255.120535
Nuclear repulsion energy	46.244949

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2125	2113	0.95
2	Σ	359	357	53.49
3	Π	158	157	15.63
3	Π	158	157	15.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.682
N2	0.000	0.000	-1.866
Na3	0.000	0.000	1.559

	C1	N2	Na3
C1		1.1845	2.2410
N2	1.1845		3.4254
Na3	2.2410	3.4254

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

using model chemistry: BLYP/6-31+G**

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	-255.120957
Energy at 298.15K	-255.120631
HF Energy	-255.120957
Nuclear repulsion energy	51.136683

	hartrees
Energy at 0K	-255.119927
Energy at 298.15K	-255.119271
HF Energy	-255.119927
Nuclear repulsion energy	48.254420

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	-0.465
2	N	-0.453
3	Na	0.918

	x	y	z	Total
	0.000	0.000	10.544	10.544
CHELPG
AIM
ESP

<r²>	64.348
(<r²>)^1/2	8.022