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	hartrees
Energy at 0K	-5181.189045
Energy at 298.15K
HF Energy	-5181.189045
Nuclear repulsion energy	336.508446

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'	3162	3110	1.29	101.09	0.28	0.44
2	A'	619	609	10.59	5.78	0.35	0.52
3	A'	440	433	24.32	14.45	0.08	0.15
4	A'	185	182	0.05	4.14	0.48	0.65
5	A"	1151	1132	48.62	3.15	0.75	0.86
6	A"	733	721	139.74	1.90	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	0.851	0.000
H2	-0.552	1.789	0.000
Br3	0.007	-0.099	1.616
Br4	0.007	-0.099	-1.616

	C1	H2	Br3	Br4
C1		1.0918	1.8749	1.8749
H2	1.0918		2.5473	2.5473
Br3	1.8749	2.5473		3.2329
Br4	1.8749	2.5473	3.2329

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	C1	Br3	115.793		H2	C1	Br4	115.793
Br3	C1	Br4	119.122

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

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.208
2	H	0.222
3	Br	-0.007
4	Br	-0.007

	x	y	z	Total
	-0.540	0.545	0.000	0.767
CHELPG
AIM
ESP

	x	y	z
x	4.015	-0.213	0.000
y	-0.213	5.324	0.000
z	0.000	0.000	10.102

<r²>	217.121
(<r²>)^1/2	14.735

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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