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	hartrees
Energy at 0K	-148.588835
Energy at 298.15K
HF Energy	-148.430509
Nuclear repulsion energy	63.791897

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	3161	3029	3.30	100.67	0.14	0.25
2	A₁	1675	1605	20.04	13.47	0.12	0.21
3	A₁	1481	1419	3.71	8.25	0.34	0.51
4	A₁	1048	1004	4.10	13.91	0.41	0.58
5	A₂	985	944	0.00	7.25	0.75	0.86
6	B₁	3288	3150	12.11	47.61	0.75	0.86
7	B₁	1135	1087	4.31	2.64	0.75	0.86
8	B₂	991	950	32.27	0.96	0.75	0.86
9	B₂	831	796	14.70	10.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.808
N2	0.000	0.618	-0.540
N3	0.000	-0.618	-0.540
H4	0.941	0.000	1.357
H5	-0.941	0.000	1.357

	C1	N2	N3	H4	H5
C1		1.4827	1.4827	1.0898	1.0898
N2	1.4827		1.2355	2.2063	2.2063
N3	1.4827	1.2355		2.2063	2.2063
H4	1.0898	2.2063	2.2063		1.8820
H5	1.0898	2.2063	2.2063	1.8820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	65.377	C1	N3	N2	65.377
N2	C1	N3	49.245	N2	C1	H4	117.290
N2	C1	H5	117.290	N3	C1	H4	117.290
N3	C1	H5	117.290	H4	C1	H5	119.423

All results from a given calculation for CH₂N₂ (diazirine)

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	0.003
2	N	-0.056
3	N	-0.056
4	H	0.055
5	H	0.055

	x	y	z	Total
	0.000	0.000	1.569	1.569
CHELPG
AIM
ESP

<r²>	29.741
(<r²>)^1/2	5.454

All results from a given calculation for CH2N2 (diazirine)

using model chemistry: B2PLYP=FULLultrafine/cc-pVDZ

States and conformations

All results from a given calculation for CH₂N₂ (diazirine)