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	hartrees
Energy at 0K	-148.694329
Energy at 298.15K
HF Energy	-148.492315
Nuclear repulsion energy	61.359076

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3218	3075	16.14	109.98	0.11	0.21
2	A₁	2201	2103	348.25	14.88	0.55	0.71
3	A₁	1449	1385	29.73	3.61	0.75	0.86
4	A₁	1194	1141	4.16	32.27	0.23	0.38
5	B₁	580	554	4.36	0.08	0.75	0.86
6	B₁	391	374	138.71	3.30	0.75	0.86
7	B₂	3344	3194	3.09	48.62	0.75	0.86
8	B₂	1125	1074	1.59	0.63	0.75	0.86
9	B₂	431	412	0.51	0.37	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.141
N2	0.000	0.155
N3	0.000	1.291
H4	0.950	-1.639
H5	-0.950	-1.639

	C1	N2	N3	H4	H5
C1		1.2960	2.4324	1.0726	1.0726
N2	1.2960		1.1363	2.0298	2.0298
N3	2.4324	1.1363		3.0801	3.0801
H4	1.0726	2.0298	3.0801		1.9005
H5	1.0726	2.0298	3.0801	1.9005

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	N3	180.000		N2	C1	H4	117.637
N2	C1	H5	117.637		H4	C1	H5	124.726

All results from a given calculation for CH₂NN (diazomethane)

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

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	-0.336
2	N	0.139
3	N	-0.077
4	H	0.137
5	H	0.137

	x	y	z	Total
	0.000	0.000	-1.501	1.501
CHELPG
AIM
ESP

<r²>	37.968
(<r²>)^1/2	6.162

All results from a given calculation for CH2NN (diazomethane)

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

States and conformations

All results from a given calculation for CH₂NN (diazomethane)