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	hartrees
Energy at 0K	-5186.086631
Energy at 298.15K
HF Energy	-5186.086631
Nuclear repulsion energy	335.567008

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'	3138	3119	0.75	104.47	0.22	0.36
2	A'	617	614	7.02	5.90	0.10	0.18
3	A'	426	423	21.57	14.96	0.12	0.22
4	A'	181	180	0.08	3.43	0.41	0.58
5	A"	1124	1117	47.84	0.14	0.75	0.86
6	A"	744	739	140.52	1.46	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	0.842	0.000
H2	-0.533	1.798	0.000
Br3	0.007	-0.098	1.623
Br4	0.007	-0.098	-1.623

	C1	H2	Br3	Br4
C1		1.0977	1.8759	1.8759
H2	1.0977		2.5536	2.5536
Br3	1.8759	2.5536		3.2463
Br4	1.8759	2.5536	3.2463

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	C1	Br3	115.870		H2	C1	Br4	115.870
Br3	C1	Br4	119.827

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

using model chemistry: PBEPBEultrafine/aug-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	-0.414
2	H	-0.249
3	Br	0.331
4	Br	0.331

	x	y	z	Total
	-0.449	0.566	0.000	0.722
CHELPG
AIM
ESP

	x	y	z
x	6.327	-0.059	0.000
y	-0.059	7.298	0.000
z	0.000	0.000	12.337

<r²>	219.175
(<r²>)^1/2	14.805

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

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