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	hartrees
Energy at 0K	-5186.077837
Energy at 298.15K
HF Energy	-5186.077837
Nuclear repulsion energy	335.055543

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3134	3116	1.06	112.46	0.27	0.42
2	A'	617	613	9.83	6.61	0.40	0.57
3	A'	438	435	25.79	13.86	0.06	0.11
4	A'	181	180	0.08	5.16	0.53	0.70
5	A"	1119	1112	46.44	2.78	0.75	0.86
6	A"	745	740	144.26	2.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	0.840	0.000
H2	-0.545	1.792	0.000
Br3	0.007	-0.098	1.626
Br4	0.007	-0.098	-1.626

	C1	H2	Br3	Br4
C1		1.1005	1.8774	1.8774
H2	1.1005		2.5537	2.5537
Br3	1.8774	2.5537		3.2529
Br4	1.8774	2.5537	3.2529

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	C1	Br3	115.604		H2	C1	Br4	115.604
Br3	C1	Br4	120.071

All results from a given calculation for CHBr₂ (dibromomethyl radical)

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	-0.221
2	H	0.116
3	Br	0.052
4	Br	0.052

	x	y	z	Total
	-0.530	0.453	0.000	0.697
CHELPG
AIM
ESP

	x	y	z
x	3.365	-0.214	0.000
y	-0.214	4.900	0.000
z	0.000	0.000	9.989

<r²>	219.351
(<r²>)^1/2	14.811

All results from a given calculation for CHBr2 (dibromomethyl radical)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for CHBr₂ (dibromomethyl radical)