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	hartrees
Energy at 0K	-148.635702
Energy at 298.15K	-148.637856
HF Energy	-148.635702
Nuclear repulsion energy	61.030573

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3124	3086	15.85
2	A₁	2155	2129	329.81
3	A₁	1386	1369	32.12
4	A₁	1186	1172	1.30
5	B₁	561	555	5.49
6	B₁	379	374	129.85
7	B₂	3242	3202	3.75
8	B₂	1068	1055	1.16
9	B₂	421	416	0.18

Atom	y (Å)	z (Å)
C1	0.000	-1.149
N2	0.000	0.139
N3	0.000	1.322
H4	0.931	-1.669
H5	-0.931	-1.669

	C1	N2	N3	H4	H5
C1		1.2885	2.4715	1.0659	1.0659
N2	1.2885		1.1831	2.0337	2.0337
N3	2.4715	1.1831		3.1327	3.1327
H4	1.0659	2.0337	3.1327		1.8612
H5	1.0659	2.0337	3.1327	1.8612

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	N3	180.000		N2	C1	H4	119.184
N2	C1	H5	119.184		H4	C1	H5	121.631

All results from a given calculation for CH₂NN (diazomethane)

using model chemistry: PBEPBE/Def2TZVPP

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	-0.229
2	N	0.178
3	N	-0.186
4	H	0.118
5	H	0.118

	x	y	z	Total
	0.000	0.000	-1.686	1.686
CHELPG
AIM
ESP

<r²>	38.273
(<r²>)^1/2	6.187

All results from a given calculation for CH2NN (diazomethane)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for CH₂NN (diazomethane)