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	hartrees
Energy at 0K	-5187.277248
Energy at 298.15K
HF Energy	-5187.277248
Nuclear repulsion energy	338.394054

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'	3240	3105	1.21	94.75	0.21	0.35
2	A'	633	607	6.14	6.18	0.08	0.14
3	A'	423	406	22.34	9.92	0.12	0.22
4	A'	188	180	0.10	2.64	0.41	0.58
5	A"	1174	1125	57.48	0.11	0.75	0.86
6	A"	788	756	125.07	1.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.834	0.000
H2	-0.486	1.804	0.000
Br3	0.006	-0.097	1.610
Br4	0.006	-0.097	-1.610

	C1	H2	Br3	Br4
C1		1.0880	1.8595	1.8595
H2	1.0880		2.5393	2.5393
Br3	1.8595	2.5393		3.2192
Br4	1.8595	2.5393	3.2192

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	C1	Br3	116.516		H2	C1	Br4	116.516
Br3	C1	Br4	119.904

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

using model chemistry: mPW1PW91/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	-0.526
2	H	-0.189
3	Br	0.357
4	Br	0.357

	x	y	z	Total
	-0.410	0.689	0.000	0.802
CHELPG
AIM
ESP

	x	y	z
x	6.110	-0.057	0.000
y	-0.057	6.986	0.000
z	0.000	0.000	11.464

<r²>	215.853
(<r²>)^1/2	14.692

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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