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	hartrees
Energy at 0K	-148.608423
Energy at 298.15K
HF Energy	-148.446739
Nuclear repulsion energy	60.790833

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	3219	3085	17.72	109.02	0.13	0.23
2	A₁	2220	2127	292.95	11.10	0.43	0.60
3	A₁	1424	1365	27.52	4.03	0.75	0.85
4	A₁	1196	1146	2.12	28.98	0.29	0.45
5	B₁	570	547	2.07	0.00	0.75	0.86
6	B₁	315	302	141.36	1.32	0.75	0.86
7	B₂	3359	3219	3.89	55.85	0.75	0.86
8	B₂	1106	1060	1.59	0.53	0.75	0.86
9	B₂	419	401	0.73	0.61	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.150
N2	0.000	0.155
N3	0.000	1.303
H4	0.963	-1.652
H5	-0.963	-1.652

	C1	N2	N3	H4	H5
C1		1.3052	2.4538	1.0854	1.0854
N2	1.3052		1.1485	2.0469	2.0469
N3	2.4538	1.1485		3.1078	3.1078
H4	1.0854	2.0469	3.1078		1.9255
H5	1.0854	2.0469	3.1078	1.9255

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	N3	180.000		N2	C1	H4	117.501
N2	C1	H5	117.501		H4	C1	H5	124.998

All results from a given calculation for CH₂NN (diazomethane)

using model chemistry: B2PLYP=FULLultrafine/cc-pVDZ

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	-0.130
2	N	0.124
3	N	-0.123
4	H	0.064
5	H	0.064

	x	y	z	Total
	0.000	0.000	-1.408	1.408
CHELPG
AIM
ESP

<r²>	38.326
(<r²>)^1/2	6.191

All results from a given calculation for CH2NN (diazomethane)

using model chemistry: B2PLYP=FULLultrafine/cc-pVDZ

States and conformations

All results from a given calculation for CH₂NN (diazomethane)