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	hartrees
Energy at 0K	-5186.001804
Energy at 298.15K
HF Energy	-5185.870436
Nuclear repulsion energy	336.007968

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'	3236	3100	1.10	107.51	0.26	0.41
2	A'	631	605	10.68	5.88	0.43	0.60
3	A'	468	449	22.61	11.58	0.05	0.10
4	A'	187	179	0.06	4.47	0.54	0.70
5	A"	1177	1128	57.84	2.38	0.75	0.86
6	A"	772	740	133.06	1.75	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	0.839	0.000
H2	-0.524	1.792	0.000
Br3	0.007	-0.098	1.622
Br4	0.007	-0.098	-1.622

	C1	H2	Br3	Br4
C1		1.0910	1.8726	1.8726
H2	1.0910		2.5459	2.5459
Br3	1.8726	2.5459		3.2434
Br4	1.8726	2.5459	3.2434

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	C1	Br3	115.896		H2	C1	Br4	115.896
Br3	C1	Br4	119.996

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

using model chemistry: B2PLYP=FULLultrafine/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	-0.185
2	H	0.110
3	Br	0.037
4	Br	0.037

	x	y	z	Total
	-0.502	0.581	0.000	0.767
CHELPG
AIM
ESP

	x	y	z
x	3.268	-0.202	0.001
y	-0.202	4.744	0.003
z	0.001	0.003	9.389

<r²>	218.465
(<r²>)^1/2	14.781

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVDZ

States and conformations

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