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	hartrees
Energy at 0K	-5182.703693
Energy at 298.15K
HF Energy	-5182.703693
Nuclear repulsion energy	343.168623

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'	3267	3119	1.06	80.79	0.27	0.43
2	A'	646	617	4.04	5.80	0.09	0.17
3	A'	311	297	26.63	5.22	0.13	0.24
4	A'	194	185	0.43	2.24	0.44	0.61
5	A"	1206	1151	52.47	1.05	0.75	0.86
6	A"	848	810	99.81	0.64	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.811	0.000
H2	-0.347	1.832	0.000
Br3	0.005	-0.096	1.589
Br4	0.005	-0.096	-1.589

	C1	H2	Br3	Br4
C1		1.0795	1.8291	1.8291
H2	1.0795		2.5223	2.5223
Br3	1.8291	2.5223		3.1771
Br4	1.8291	2.5223	3.1771

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	C1	Br3	117.947		H2	C1	Br4	117.947
Br3	C1	Br4	120.563

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.419
2	H	0.202
3	Br	0.109
4	Br	0.109

	x	y	z	Total
	-0.295	0.702	0.000	0.761
CHELPG
AIM
ESP

	x	y	z
x	5.189	-0.106	0.000
y	-0.106	6.202	0.000
z	0.000	0.000	10.353

<r²>	210.355
(<r²>)^1/2	14.504

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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