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	hartrees
Energy at 0K	-148.671897
Energy at 298.15K	-148.674777
HF Energy	-148.671897
Nuclear repulsion energy	64.316422

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3141	3020	6.05
2	A₁	1752	1684	21.40
3	A₁	1496	1438	2.46
4	A₁	1081	1040	2.20
5	A₂	997	958	0.00
6	B₁	3260	3134	11.56
7	B₁	1146	1102	4.04
8	B₂	1017	978	27.02
9	B₂	867	833	18.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.802
N2	0.000	0.611	-0.537
N3	0.000	-0.611	-0.537
H4	0.934	0.000	1.352
H5	-0.934	0.000	1.352

	C1	N2	N3	H4	H5
C1		1.4715	1.4715	1.0840	1.0840
N2	1.4715		1.2223	2.1936	2.1936
N3	1.4715	1.2223		2.1936	2.1936
H4	1.0840	2.1936	2.1936		1.8685
H5	1.0840	2.1936	2.1936	1.8685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	65.460	C1	N3	N2	65.460
N2	C1	N3	49.079	N2	C1	H4	117.472
N2	C1	H5	117.472	N3	C1	H4	117.472
N3	C1	H5	117.472	H4	C1	H5	119.056

All results from a given calculation for CH₂N₂ (diazirine)

using model chemistry: B3PW91/6-31G(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	C	-0.239
2	N	-0.040
3	N	-0.040
4	H	0.159
5	H	0.159

	x	y	z	Total
	0.000	0.000	1.612	1.612
CHELPG
AIM
ESP

<r²>	29.317
(<r²>)^1/2	5.415

All results from a given calculation for CH2N2 (diazirine)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₂N₂ (diazirine)