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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D*H	³Σ_g
2	1	yes	D*H	¹Σ_g

	hartrees
Energy at 0K	-147.107997
Energy at 298.15K	-147.107786
HF Energy	-146.734923
Nuclear repulsion energy	46.592237

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1309	1262	0.00
2	Σ_u	1136	1096	606.69
3	Π_u	474	458	17.83
3	Π_u	474	458	17.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.232
N3	0.000	0.000	-1.232

	C1	N2	N3
C1		1.2323	1.2323
N2	1.2323		2.4646
N3	1.2323	2.4646

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: CCD/aug-cc-pVDZ

States and conformations

State 1 (³Σ_g)

State 2 (¹Σ_g)

	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	-147.060482
Energy at 298.15K	-147.060225
HF Energy	-146.632419
Nuclear repulsion energy	46.544086

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1318	1272	0.00
2	Σ_u	1625	1567	268.57
3	Π_u	561	541	7.40
3	Π_u	333	322	28.17

	C1	N2	N3
C1		1.2336	1.2336
N2	1.2336		2.4672
N3	1.2336	2.4672

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: CCD/aug-cc-pVDZ

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)