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	hartrees
Energy at 0K	-148.593743
Energy at 298.15K
HF Energy	-148.433323
Nuclear repulsion energy	60.919466

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	3248	3081	15.80	99.76	0.12	0.22
2	A₁	2223	2109	285.30	10.07	0.34	0.51
3	A₁	1471	1396	25.21	4.45	0.72	0.84
4	A₁	1212	1150	1.02	28.05	0.30	0.46
5	B₁	575	545	2.37	0.02	0.75	0.86
6	B₁	362	344	150.60	0.89	0.75	0.86
7	B₂	3371	3198	1.37	53.09	0.75	0.86
8	B₂	1135	1077	1.44	0.49	0.75	0.86
9	B₂	426	404	0.46	0.52	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.146
N2	0.000	0.151
N3	0.000	1.303
H4	0.952	-1.651
H5	-0.952	-1.651

	C1	N2	N3	H4	H5
C1		1.2976	2.4488	1.0779	1.0779
N2	1.2976		1.1511	2.0386	2.0386
N3	2.4488	1.1511		3.1033	3.1033
H4	1.0779	2.0386	3.1033		1.9049
H5	1.0779	2.0386	3.1033	1.9049

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	N3	180.000		N2	C1	H4	117.923
N2	C1	H5	117.923		H4	C1	H5	124.154

All results from a given calculation for CH₂NN (diazomethane)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

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	-0.363
2	N	0.159
3	N	-0.192
4	H	0.198
5	H	0.198

	x	y	z	Total
	0.000	0.000	-1.681	1.681
CHELPG
AIM
ESP

<r²>	38.149
(<r²>)^1/2	6.176

All results from a given calculation for CH2NN (diazomethane)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

All results from a given calculation for CH₂NN (diazomethane)