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	hartrees
Energy at 0K	-5182.809809
Energy at 298.15K
HF Energy	-5182.809809
Nuclear repulsion energy	354.354315

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	3127	3018	2.30	78.49	0.06	0.12
2	A₁	1447	1396	0.09	10.45	0.71	0.83
3	A₁	596	575	4.15	13.96	0.06	0.12
4	A₁	173	167	0.13	3.84	0.37	0.54
5	A₂	1118	1079	0.00	3.27	0.75	0.86
6	B₁	3212	3099	0.65	50.19	0.75	0.86
7	B₁	823	794	3.16	1.14	0.75	0.86
8	B₂	1216	1174	57.98	0.22	0.75	0.86
9	B₂	658	635	93.29	3.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.932
H2	-0.898	0.000	1.542
H3	0.898	0.000	1.542
Br4	0.000	1.601	-0.124
Br5	0.000	-1.601	-0.124

	C1	H2	H3	Br4	Br5
C1		1.0857	1.0857	1.9181	1.9181
H2	1.0857		1.7970	2.4790	2.4790
H3	1.0857	1.7970		2.4790	2.4790
Br4	1.9181	2.4790	2.4790		3.2020
Br5	1.9181	2.4790	2.4790	3.2020

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	H3	111.702	H2	C1	Br4	108.008
H2	C1	Br5	108.008	H3	C1	Br4	108.008
H3	C1	Br5	108.008	Br4	C1	Br5	113.168

All results from a given calculation for CH₂Br₂ (dibromomethane)

using model chemistry: TPSSh/6-31G(2df,p)

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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Number	Element	Mulliken
1	C	-0.499
2	H	0.219
3	H	0.219
4	Br	0.031
5	Br	0.031

	x	y	z	Total
	0.000	0.000	1.471	1.471
CHELPG
AIM
ESP

<r²>	218.373
(<r²>)^1/2	14.777

All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₂Br₂ (dibromomethane)