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

	hartrees
Energy at 0K	-255.111047
Energy at 298.15K	-255.110443
HF Energy	-255.111047
Nuclear repulsion energy	46.683966

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2226	2226	1.97
2	Σ	364	364	57.89
3	Π	121	121	13.37
3	Π	121	121	13.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.690
N2	0.000	0.000	-1.850
Na3	0.000	0.000	1.554

	C1	N2	Na3
C1		1.1608	2.2434
N2	1.1608		3.4042
Na3	2.2434	3.4042

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

using model chemistry: B3PW91/cc-pCVTZ

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	-255.111487
Energy at 298.15K	-255.110652
HF Energy	-255.111487
Nuclear repulsion energy	48.909022

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	-0.319
2	N	-0.249
3	Na	0.568

	x	y	z	Total
	0.000	0.000	10.644	10.644
CHELPG
AIM
ESP

<r²>	63.284
(<r²>)^1/2	7.955