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	hartrees
Energy at 0K	-5182.355500
Energy at 298.15K
HF Energy	-5182.355500
Nuclear repulsion energy	339.297724

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'	3274	3105	1.20	96.58	0.27	0.43
2	A'	632	599	8.51	5.62	0.25	0.40
3	A'	426	404	27.40	9.70	0.09	0.17
4	A'	192	182	0.08	3.31	0.49	0.66
5	A"	1202	1139	58.57	2.56	0.75	0.86
6	A"	778	738	126.43	1.51	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.839	0.000
H2	-0.490	1.800	0.000
Br3	0.006	-0.098	1.604
Br4	0.006	-0.098	-1.604

	C1	H2	Br3	Br4
C1		1.0814	1.8574	1.8574
H2	1.0814		2.5337	2.5337
Br3	1.8574	2.5337		3.2078
Br4	1.8574	2.5337	3.2078

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	C1	Br3	116.622		H2	C1	Br4	116.622
Br3	C1	Br4	119.426

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

using model chemistry: mPW1PW91/6-31G*

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	-0.207
2	H	0.243
3	Br	-0.018
4	Br	-0.018

	x	y	z	Total
	-0.480	0.682	0.000	0.834
CHELPG
AIM
ESP

	x	y	z
x	3.952	-0.182	0.000
y	-0.182	5.198	0.000
z	0.000	0.000	9.494

<r²>	214.130
(<r²>)^1/2	14.633

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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