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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	-253.584824
Energy at 298.15K	-253.584420
HF Energy	-253.584824
Nuclear repulsion energy	47.137504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2224	2124	1.63
2	Σ	417	398	44.82
3	Π	169	161	22.37
3	Π	169	161	22.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.656
N2	0.000	0.000	-1.829
Na3	0.000	0.000	1.522

	C1	N2	Na3
C1		1.1730	2.1785
N2	1.1730		3.3515
Na3	2.1785	3.3515

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

using model chemistry: B1B95/3-21G*

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	-253.589172
Energy at 298.15K	-253.588909
HF Energy	-253.589172
Nuclear repulsion energy	51.903500

	hartrees
Energy at 0K	-253.588148
Energy at 298.15K	-253.587336
HF Energy	-253.588148
Nuclear repulsion energy	49.595735

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	-0.145
2	N	-0.453
3	Na	0.598

	x	y	z	Total
	0.000	0.000	9.970	9.970
CHELPG
AIM
ESP

<r²>	61.416
(<r²>)^1/2	7.837