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	hartrees
Energy at 0K	-148.712638
Energy at 298.15K
HF Energy	-148.712638
Nuclear repulsion energy	61.177195

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	3137	3137	11.75	127.38	0.09	0.16
2	A₁	2151	2151	348.81	21.97	0.70	0.82
3	A₁	1400	1400	30.71	4.17	0.73	0.85
4	A₁	1180	1180	3.27	40.05	0.14	0.25
5	B₁	558	558	8.58	0.28	0.75	0.86
6	B₁	366	366	119.86	6.45	0.75	0.86
7	B₂	3256	3256	1.71	52.43	0.75	0.86
8	B₂	1085	1085	2.09	0.66	0.75	0.86
9	B₂	417	417	0.09	0.15	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.142
N2	0.000	0.155
N3	0.000	1.295
H4	0.954	-1.648
H5	-0.954	-1.648

	C1	N2	N3	H4	H5
C1		1.2965	2.4371	1.0802	1.0802
N2	1.2965		1.1407	2.0397	2.0397
N3	2.4371	1.1407		3.0942	3.0942
H4	1.0802	2.0397	3.0942		1.9083
H5	1.0802	2.0397	3.0942	1.9083

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	N3	180.000		N2	C1	H4	117.954
N2	C1	H5	117.954		H4	C1	H5	124.093

All results from a given calculation for CH₂NN (diazomethane)

using model chemistry: B97D3/daug-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	-0.538
2	N	0.460
3	N	-1.154
4	H	0.616
5	H	0.616

	x	y	z	Total
	0.000	0.000	-1.671	1.671
CHELPG
AIM
ESP

<r²>	38.164
(<r²>)^1/2	6.178

All results from a given calculation for CH2NN (diazomethane)

using model chemistry: B97D3/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂NN (diazomethane)