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	hartrees
Energy at 0K	-132.631318
Energy at 298.15K	-132.634423
HF Energy	-132.631318
Nuclear repulsion energy	64.101817

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3243	3089	0.66
2	A'	3129	2980	19.54
3	A'	1786	1701	9.81
4	A'	1525	1453	0.00
5	A'	1366	1301	7.33
6	A'	1074	1022	0.17
7	A'	1033	984	50.21
8	A'	767	731	14.56
9	A"	3219	3066	19.38
10	A"	1130	1077	2.02
11	A"	1010	962	0.04
12	A"	832	793	12.55

Atom	x (Å)	y (Å)	z (Å)
N1	-0.859	-0.169	0.000
C2	0.000	0.740	0.000
C3	0.649	-0.528	0.000
H4	0.038	1.820	0.000
H5	1.041	-0.952	0.920
H6	1.041	-0.952	-0.920

	N1	C2	C3	H4	H5	H6
N1		1.2506	1.5499	2.1825	2.2510	2.2510
C2	1.2506		1.4241	1.0813	2.1889	2.1889
C3	1.5499	1.4241		2.4263	1.0859	1.0859
H4	2.1825	1.0813	2.4263		3.0882	3.0882
H5	2.2510	2.1889	1.0859	3.0882		1.8393
H6	2.2510	2.1889	1.0859	3.0882	1.8393

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.487	N1	C2	H4	138.646
N1	C3	C2	49.513	N1	C3	H5	116.186
N1	C3	H6	116.186	C2	N1	C3	60.000
C2	C3	N1	49.513	C2	C3	H5	120.807
C2	C3	H6	120.807	C3	C2	H4	150.866
H5	C3	H6	115.753

All results from a given calculation for CHNCH₂ (2H-Azirine)

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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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
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Number	Element	Mulliken
1	N	-0.145
2	C	-0.022
3	C	-0.286
4	H	0.181
5	H	0.136
6	H	0.136

	x	y	z	Total
	1.689	1.265	0.000	2.110
CHELPG
AIM
ESP

<r²>	32.820
(<r²>)^1/2	5.729

All results from a given calculation for CHNCH2 (2H-Azirine)

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

All results from a given calculation for CHNCH₂ (2H-Azirine)