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	hartrees
Energy at 0K	-5190.338642
Energy at 298.15K
HF Energy	-5190.338642
Nuclear repulsion energy	347.225967

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	3083	3036	1.92	96.04	0.05	0.09
2	A₁	1399	1378	0.07	10.98	0.49	0.66
3	A₁	552	543	3.59	19.22	0.06	0.11
4	A₁	164	161	0.06	4.54	0.32	0.48
5	A₂	1087	1070	0.00	0.77	0.75	0.86
6	B₁	3173	3124	1.37	45.46	0.75	0.86
7	B₁	800	788	3.51	0.35	0.75	0.86
8	B₂	1185	1167	63.14	0.16	0.75	0.86
9	B₂	580	571	122.67	3.18	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.936
H2	-0.904	0.000	1.536
H3	0.904	0.000	1.536
Br4	0.000	1.640	-0.124
Br5	0.000	-1.640	-0.124

	C1	H2	H3	Br4	Br5
C1		1.0852	1.0852	1.9527	1.9527
H2	1.0852		1.8086	2.5025	2.5025
H3	1.0852	1.8086		2.5025	2.5025
Br4	1.9527	2.5025	2.5025		3.2796
Br5	1.9527	2.5025	2.5025	3.2796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	H3	112.885	H2	C1	Br4	107.465
H2	C1	Br5	107.465	H3	C1	Br4	107.465
H3	C1	Br5	107.465	Br4	C1	Br5	114.232

All results from a given calculation for CH₂Br₂ (dibromomethane)

using model chemistry: B97D3/aug-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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Number	Element	Mulliken
1	C	-0.450
2	H	0.199
3	H	0.199
4	Br	0.026
5	Br	0.026

	x	y	z	Total
	0.000	0.000	1.464	1.464
CHELPG
AIM
ESP

<r²>	227.670
(<r²>)^1/2	15.089

All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂Br₂ (dibromomethane)