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	hartrees
Energy at 0K	-5186.258090
Energy at 298.15K
HF Energy	-5186.258090
Nuclear repulsion energy	338.255002

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'	3237	3113	1.57	105.45	0.26	0.41
2	A'	633	608	7.79	6.33	0.31	0.48
3	A'	425	408	29.47	9.04	0.07	0.13
4	A'	189	181	0.12	4.23	0.55	0.71
5	A"	1168	1123	55.63	2.17	0.75	0.86
6	A"	794	764	129.01	1.60	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.829	0.000
H2	-0.484	1.805	0.000
Br3	0.006	-0.097	1.611
Br4	0.006	-0.097	-1.611

	C1	H2	Br3	Br4
C1		1.0916	1.8584	1.8584
H2	1.0916		2.5400	2.5400
Br3	1.8584	2.5400		3.2224
Br4	1.8584	2.5400	3.2224

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	C1	Br3	116.440		H2	C1	Br4	116.440
Br3	C1	Br4	120.221

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

using model chemistry: PBE1PBE/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	-0.220
2	H	0.129
3	Br	0.045
4	Br	0.045

	x	y	z	Total
	-0.476	0.597	0.000	0.763
CHELPG
AIM
ESP

	x	y	z
x	3.300	-0.180	0.000
y	-0.180	4.775	0.000
z	0.000	0.000	9.373

<r²>	215.803
(<r²>)^1/2	14.690

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

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

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