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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	-253.578390
Energy at 298.15K	-253.577994
HF Energy	-253.578390
Nuclear repulsion energy	47.143375

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2213	2102	5.95
2	Σ	411	390	48.29
3	Π	174	165	22.50
3	Π	174	165	22.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.654
N2	0.000	0.000	-1.829
Na3	0.000	0.000	1.521

	C1	N2	Na3
C1		1.1748	2.1746
N2	1.1748		3.3495
Na3	2.1746	3.3495

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

using model chemistry: mPW1PW91/3-21G*

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	-253.582398
Energy at 298.15K	-253.582098
HF Energy	-253.582398
Nuclear repulsion energy	51.759600

	hartrees
Energy at 0K	-253.581531
Energy at 298.15K	-253.580761
HF Energy	-253.581531
Nuclear repulsion energy	49.549473

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	-0.151
2	N	-0.457
3	Na	0.608

	x	y	z	Total
	0.000	0.000	9.966	9.966
CHELPG
AIM
ESP

	x	y	z
x	2.604	0.000	-0.000
y	0.000	2.605	0.000
z	-0.000	0.000	4.997