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	hartrees
Energy at 0K	-5187.270002
Energy at 298.15K
HF Energy	-5187.270002
Nuclear repulsion energy	337.911450

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'	3241	3106	1.48	104.55	0.25	0.40
2	A'	631	605	8.02	6.30	0.32	0.48
3	A'	427	409	28.78	9.32	0.07	0.12
4	A'	188	180	0.12	4.27	0.55	0.71
5	A"	1170	1121	56.74	2.13	0.75	0.86
6	A"	790	757	130.12	1.66	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.830	0.000
H2	-0.485	1.803	0.000
Br3	0.006	-0.097	1.613
Br4	0.006	-0.097	-1.613

	C1	H2	Br3	Br4
C1		1.0905	1.8603	1.8603
H2	1.0905		2.5405	2.5405
Br3	1.8603	2.5405		3.2259
Br4	1.8603	2.5405	3.2259

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	C1	Br3	116.404		H2	C1	Br4	116.404
Br3	C1	Br4	120.235

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

using model chemistry: mPW1PW91/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	-0.216
2	H	0.129
3	Br	0.043
4	Br	0.043

	x	y	z	Total
	-0.476	0.605	0.000	0.770
CHELPG
AIM
ESP

	x	y	z
x	3.295	-0.179	0.000
y	-0.179	4.766	0.000
z	0.000	0.000	9.373

<r²>	216.176
(<r²>)^1/2	14.703

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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