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	hartrees
Energy at 0K	-5186.802576
Energy at 298.15K
HF Energy	-5186.802576
Nuclear repulsion energy	337.377039

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'	3205	3205	0.63	98.32	0.24	0.39
2	A'	622	622	7.84	4.62	0.18	0.31
3	A'	428	428	20.81	11.44	0.09	0.16
4	A'	182	182	0.08	3.50	0.46	0.63
5	A"	1174	1174	57.67	0.36	0.75	0.86
6	A"	763	763	131.41	1.85	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.829	0.000
H2	-0.490	1.789	0.000
Br3	0.006	-0.097	1.616
Br4	0.006	-0.097	-1.616

	C1	H2	Br3	Br4
C1		1.0805	1.8629	1.8629
H2	1.0805		2.5329	2.5329
Br3	1.8629	2.5329		3.2329
Br4	1.8629	2.5329	3.2329

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	C1	Br3	116.202		H2	C1	Br4	116.202
Br3	C1	Br4	120.383

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

using model chemistry: TPSSh/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	-0.100
2	H	0.116
3	Br	-0.008
4	Br	-0.008

	x	y	z	Total
	-0.419	0.665	0.000	0.786
CHELPG
AIM
ESP

	x	y	z
x	5.269	-0.093	0.000
y	-0.093	6.351	0.000
z	0.000	0.000	11.165

<r²>	217.185
(<r²>)^1/2	14.737

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

using model chemistry: TPSSh/Def2TZVPP

States and conformations

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