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	hartrees
Energy at 0K	-5186.875399
Energy at 298.15K
HF Energy	-5186.875399
Nuclear repulsion energy	352.426541

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	3142	3142	0.81	88.55	0.05	0.09
2	A₁	1436	1436	0.14	10.18	0.51	0.68
3	A₁	597	597	3.29	17.18	0.06	0.11
4	A₁	173	173	0.08	3.48	0.35	0.52
5	A₂	1123	1123	0.00	0.98	0.75	0.86
6	B₁	3229	3229	3.33	43.73	0.75	0.86
7	B₁	820	820	3.98	0.32	0.75	0.86
8	B₂	1219	1219	57.19	0.18	0.75	0.86
9	B₂	666	666	94.77	4.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.927
H2	-0.898	0.000	1.532
H3	0.898	0.000	1.532
Br4	0.000	1.613	-0.123
Br5	0.000	-1.613	-0.123

	C1	H2	H3	Br4	Br5
C1		1.0826	1.0826	1.9249	1.9249
H2	1.0826		1.7955	2.4795	2.4795
H3	1.0826	1.7955		2.4795	2.4795
Br4	1.9249	2.4795	2.4795		3.2263
Br5	1.9249	2.4795	2.4795	3.2263

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	H3	112.046	H2	C1	Br4	107.753
H2	C1	Br5	107.753	H3	C1	Br4	107.753
H3	C1	Br5	107.753	Br4	C1	Br5	113.868

All results from a given calculation for CH₂Br₂ (dibromomethane)

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

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	-0.311
2	H	0.189
3	H	0.189
4	Br	-0.033
5	Br	-0.033

	x	y	z	Total
	0.000	0.000	1.481	1.481
CHELPG
AIM
ESP

<r²>	221.490
(<r²>)^1/2	14.883

All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₂Br₂ (dibromomethane)