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	hartrees
Energy at 0K	-147.855526
Energy at 298.15K	-147.857898
HF Energy	-147.855526
Nuclear repulsion energy	60.879214

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3229	3066	16.24
2	A₁	2103	1997	287.93
3	A₁	1466	1392	32.24
4	A₁	1207	1146	0.00
5	B₁	627	595	204.91
6	B₁	578	549	3.40
7	B₂	3347	3179	0.28
8	B₂	1144	1086	0.75
9	B₂	430	408	0.07

Atom	y (Å)	z (Å)
C1	0.000	-1.144
N2	0.000	0.150
N3	0.000	1.305
H4	0.945	-1.662
H5	-0.945	-1.662

	C1	N2	N3	H4	H5
C1		1.2932	2.4487	1.0779	1.0779
N2	1.2932		1.1555	2.0430	2.0430
N3	2.4487	1.1555		3.1137	3.1137
H4	1.0779	2.0430	3.1137		1.8905
H5	1.0779	2.0430	3.1137	1.8905

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	N3	180.000		N2	C1	H4	118.724
N2	C1	H5	118.724		H4	C1	H5	122.551

All results from a given calculation for CH₂NN (diazomethane)

using model chemistry: mPW1PW91/3-21G*

States and conformations

	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
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Number	Element	Mulliken
1	C	-0.250
2	N	-0.184
3	N	-0.080
4	H	0.257
5	H	0.257

	x	y	z	Total
	0.000	0.000	-1.612	1.612
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CH2NN (diazomethane)

using model chemistry: mPW1PW91/3-21G*

States and conformations

All results from a given calculation for CH₂NN (diazomethane)