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	hartrees
Energy at 0K	-5186.148261
Energy at 298.15K
HF Energy	-5186.148261
Nuclear repulsion energy	336.670137

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'	3145	3145	0.63	100.65	0.25	0.39
2	A'	612	612	5.76	5.32	0.16	0.28
3	A'	387	387	25.20	11.68	0.09	0.16
4	A'	181	181	0.13	3.78	0.47	0.64
5	A"	1135	1135	48.86	0.49	0.75	0.86
6	A"	753	753	131.08	1.80	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.827	0.000
H2	-0.475	1.802	0.000
Br3	0.006	-0.097	1.621
Br4	0.006	-0.097	-1.621

	C1	H2	Br3	Br4
C1		1.0874	1.8651	1.8651
H2	1.0874		2.5419	2.5419
Br3	1.8651	2.5419		3.2410
Br4	1.8651	2.5419	3.2410

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	C1	Br3	116.352		H2	C1	Br4	116.352
Br3	C1	Br4	120.654

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

using model chemistry: PBEPBEultrafine/Def2TZVPP

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	-0.175
2	H	0.135
3	Br	0.020
4	Br	0.020

	x	y	z	Total
	-0.415	0.550	0.000	0.688
CHELPG
AIM
ESP

	x	y	z
x	5.347	-0.089	0.000
y	-0.089	6.475	0.000
z	0.000	0.000	11.596

<r²>	218.171
(<r²>)^1/2	14.771

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

using model chemistry: PBEPBEultrafine/Def2TZVPP

States and conformations

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