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	hartrees
Energy at 0K	-5187.558123
Energy at 298.15K
HF Energy	-5187.558123
Nuclear repulsion energy	350.040157

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	3130	3130	1.23	96.93	0.04	0.08
2	A₁	1439	1439	0.06	10.25	0.51	0.68
3	A₁	578	578	4.01	18.95	0.06	0.12
4	A₁	166	166	0.10	3.89	0.33	0.49
5	A₂	1109	1109	0.00	0.85	0.75	0.86
6	B₁	3218	3218	2.36	45.29	0.75	0.86
7	B₁	814	814	3.26	0.34	0.75	0.86
8	B₂	1208	1208	66.29	0.23	0.75	0.86
9	B₂	630	630	108.86	3.81	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.934
H2	-0.901	0.000	1.533
H3	0.901	0.000	1.533
Br4	0.000	1.625	-0.124
Br5	0.000	-1.625	-0.124

	C1	H2	H3	Br4	Br5
C1		1.0820	1.0820	1.9390	1.9390
H2	1.0820		1.8025	2.4895	2.4895
H3	1.0820	1.8025		2.4895	2.4895
Br4	1.9390	2.4895	2.4895		3.2494
Br5	1.9390	2.4895	2.4895	3.2494

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	H3	112.797	H2	C1	Br4	107.581
H2	C1	Br5	107.581	H3	C1	Br4	107.581
H3	C1	Br5	107.581	Br4	C1	Br5	113.842

All results from a given calculation for CH₂Br₂ (dibromomethane)

using model chemistry: TPSSh/daug-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	0.417
2	H	0.340
3	H	0.340
4	Br	-0.548
5	Br	-0.548

	x	y	z	Total
	0.000	0.000	1.503	1.503
CHELPG
AIM
ESP

<r²>	224.198
(<r²>)^1/2	14.973

All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: TPSSh/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂Br₂ (dibromomethane)