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	hartrees
Energy at 0K	-203.964949
Energy at 298.15K	-203.959467
HF Energy	-204.093318
Nuclear repulsion energy	107.766299

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3048	11.84
2	A'	3038	2917	45.05
3	A'	2264	2174	441.45
4	A'	1521	1461	14.42
5	A'	1475	1416	11.23
6	A'	1349	1296	118.84
7	A'	1159	1113	10.65
8	A'	926	890	18.76
9	A'	665	639	10.02
10	A'	247	237	6.33
11	A"	3097	2975	32.34
12	A"	1523	1462	6.22
13	A"	1120	1075	0.13
14	A"	574	551	12.82
15	A"	105	101	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	-0.076	-1.573	0.000
N2	0.680	-0.307	0.000
N3	0.000	0.724	0.000
N4	-0.507	1.748	0.000
H5	0.664	-2.373	0.000
H6	-0.705	-1.671	0.894
H7	-0.705	-1.671	-0.894

	C1	N2	N3	N4	H5	H6	H7
C1		1.4740	2.2974	3.3484	1.0903	1.0972	1.0972
N2	1.4740		1.2346	2.3733	2.0661	2.1393	2.1393
N3	2.2974	1.2346		1.1432	3.1671	2.6513	2.6513
N4	3.3484	2.3733	1.1432		4.2844	3.5393	3.5393
H5	1.0903	2.0661	3.1671	4.2844		1.7794	1.7794
H6	1.0972	2.1393	2.6513	3.5393	1.7794		1.7872
H7	1.0972	2.1393	2.6513	3.5393	1.7794	1.7872

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	115.993	N2	C1	H5	106.427
N2	C1	H6	111.772	N2	C1	H7	111.772
N2	N3	N4	172.814	H5	C1	H6	108.828
H5	C1	H7	108.828	H6	C1	H7	109.106

All results from a given calculation for CH₃N₃ (methyl azide)

using model chemistry: G3B3

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	-0.308
2	N	-0.353
3	N	0.401
4	N	-0.267
5	H	0.186
6	H	0.170
7	H	0.170

	x	y	z	Total
	-0.726	-2.245	0.000	2.360
CHELPG
AIM
ESP

<r²>	74.688
(<r²>)^1/2	8.642

All results from a given calculation for CH3N3 (methyl azide)

using model chemistry: G3B3

States and conformations

All results from a given calculation for CH₃N₃ (methyl azide)