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	hartrees
Energy at 0K	-5186.731978
Energy at 298.15K
HF Energy	-5186.731978
Nuclear repulsion energy	347.239229

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	3055	3037	2.17	104.54	0.07	0.12
2	A₁	1353	1345	0.02	11.64	0.74	0.85
3	A₁	565	562	3.75	12.44	0.09	0.17
4	A₁	165	164	0.06	6.55	0.47	0.64
5	A₂	1057	1051	0.00	7.35	0.75	0.86
6	B₁	3150	3132	1.12	58.75	0.75	0.86
7	B₁	779	774	5.60	2.62	0.75	0.86
8	B₂	1151	1144	60.45	1.21	0.75	0.86
9	B₂	609	606	119.91	3.16	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.933
H2	-0.915	0.000	1.547
H3	0.915	0.000	1.547
Br4	0.000	1.639	-0.124
Br5	0.000	-1.639	-0.124

	C1	H2	H3	Br4	Br5
C1		1.1021	1.1021	1.9503	1.9503
H2	1.1021		1.8308	2.5131	2.5131
H3	1.1021	1.8308		2.5131	2.5131
Br4	1.9503	2.5131	2.5131		3.2781
Br5	1.9503	2.5131	2.5131	3.2781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	H3	112.327	H2	C1	Br4	107.565
H2	C1	Br5	107.565	H3	C1	Br4	107.565
H3	C1	Br5	107.565	Br4	C1	Br5	114.365

All results from a given calculation for CH₂Br₂ (dibromomethane)

using model chemistry: PBEPBEultrafine/cc-pVDZ

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	-0.196
2	H	0.131
3	H	0.131
4	Br	-0.034
5	Br	-0.034

	x	y	z	Total
	0.000	0.000	1.420	1.420
CHELPG
AIM
ESP

<r²>	227.201
(<r²>)^1/2	15.073

All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for CH₂Br₂ (dibromomethane)