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	hartrees
Energy at 0K	-872.967496
Energy at 298.15K
HF Energy	-872.967496
Nuclear repulsion energy	210.109432

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	3059	3059	1.64	95.30	0.05	0.10
2	A₁	1378	1378	0.01	10.22	0.66	0.80
3	A₁	566	566	2.78	14.12	0.07	0.12
4	A₁	162	162	0.05	5.17	0.40	0.57
5	A₂	1065	1065	0.00	3.00	0.75	0.86
6	B₁	3145	3145	1.31	47.08	0.75	0.86
7	B₁	787	787	4.81	1.39	0.75	0.86
8	B₂	1161	1161	58.42	0.29	0.75	0.86
9	B₂	611	611	110.74	3.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.935
H2	-0.907	0.000	1.539
H3	0.907	0.000	1.539
Br4	0.000	1.633	-0.124
Br5	0.000	-1.633	-0.124

	C1	H2	H3	Br4	Br5
C1		1.0902	1.0902	1.9462	1.9462
H2	1.0902		1.8146	2.5013	2.5013
H3	1.0902	1.8146		2.5013	2.5013
Br4	1.9462	2.5013	2.5013		3.2660
Br5	1.9462	2.5013	2.5013	3.2660

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	H3	112.654	H2	C1	Br4	107.556
H2	C1	Br5	107.556	H3	C1	Br4	107.556
H3	C1	Br5	107.556	Br4	C1	Br5	114.084

All results from a given calculation for CH₂Br₂ (dibromomethane)

using model chemistry: PBEPBEultrafine/cc-pVTZ-PP

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	-0.227
2	H	0.144
3	H	0.144
4	Br	-0.031
5	Br	-0.031

	x	y	z	Total
	0.000	0.000	1.379	1.379
CHELPG
AIM
ESP

<r²>	172.064
(<r²>)^1/2	13.117

All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: PBEPBEultrafine/cc-pVTZ-PP

States and conformations

All results from a given calculation for CH₂Br₂ (dibromomethane)