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	hartrees
Energy at 0K	-5186.238561
Energy at 298.15K
HF Energy	-5186.238561
Nuclear repulsion energy	336.441091

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'	3144	3122	0.62	101.06	0.26	0.41
2	A'	612	608	6.34	6.07	0.22	0.36
3	A'	397	394	25.81	13.07	0.08	0.15
4	A'	181	179	0.12	4.04	0.50	0.66
5	A"	1134	1127	49.74	1.01	0.75	0.86
6	A"	751	746	134.72	1.53	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.829	0.000
H2	-0.484	1.799	0.000
Br3	0.006	-0.097	1.621
Br4	0.006	-0.097	-1.621

	C1	H2	Br3	Br4
C1		1.0871	1.8670	1.8670
H2	1.0871		2.5423	2.5423
Br3	1.8670	2.5423		3.2428
Br4	1.8670	2.5423	3.2428

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	C1	Br3	116.258		H2	C1	Br4	116.258
Br3	C1	Br4	120.557

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

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	-0.223
2	H	0.140
3	Br	0.041
4	Br	0.041

	x	y	z	Total
	-0.435	0.555	0.000	0.705
CHELPG
AIM
ESP

	x	y	z
x	4.709	-0.129	0.000
y	-0.129	6.035	0.000
z	0.000	0.000	11.272

<r²>	218.383
(<r²>)^1/2	14.778

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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