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	hartrees
Energy at 0K	-5186.921073
Energy at 298.15K
HF Energy	-5186.684607
Nuclear repulsion energy	351.056129

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	3159	3018	1.97	91.01	0.06	0.11
2	A₁	1453	1388	0.03	10.84	0.63	0.77
3	A₁	588	562	3.70	15.03	0.07	0.14
4	A₁	172	164	0.08	4.40	0.43	0.60
5	A₂	1128	1078	0.00	3.07	0.75	0.86
6	B₁	3238	3094	1.48	46.08	0.75	0.86
7	B₁	823	787	4.24	1.21	0.75	0.86
8	B₂	1229	1174	66.89	0.03	0.75	0.86
9	B₂	656	627	92.23	5.44	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.932
H2	-0.895	0.000	1.534
H3	0.895	0.000	1.534
Br4	0.000	1.620	-0.124
Br5	0.000	-1.620	-0.124

	C1	H2	H3	Br4	Br5
C1		1.0785	1.0785	1.9336	1.9336
H2	1.0785		1.7909	2.4844	2.4844
H3	1.0785	1.7909		2.4844	2.4844
Br4	1.9336	2.4844	2.4844		3.2394
Br5	1.9336	2.4844	2.4844	3.2394

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	H3	112.246	H2	C1	Br4	107.726
H2	C1	Br5	107.726	H3	C1	Br4	107.726
H3	C1	Br5	107.726	Br4	C1	Br5	113.785

All results from a given calculation for CH₂Br₂ (dibromomethane)

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	-0.184
2	H	0.155
3	H	0.155
4	Br	-0.062
5	Br	-0.062

	x	y	z	Total
	0.000	0.000	1.510	1.510
CHELPG
AIM
ESP

<r²>	223.147
(<r²>)^1/2	14.938

All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

States and conformations

All results from a given calculation for CH₂Br₂ (dibromomethane)