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	hartrees
Energy at 0K	-5186.259536
Energy at 298.15K
HF Energy	-5186.033199
Nuclear repulsion energy	338.200335

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'	3249	3104	0.76	94.78	0.25	0.40
2	A'	628	600	6.50	5.47	0.22	0.35
3	A'	409	391	25.04	10.13	0.07	0.14
4	A'	187	179	0.11	3.37	0.50	0.67
5	A"	1196	1142	60.09	0.76	0.75	0.86
6	A"	783	748	123.23	1.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.825	0.000
H2	-0.450	1.798	0.000
Br3	0.006	-0.096	1.613
Br4	0.006	-0.096	-1.613

	C1	H2	Br3	Br4
C1		1.0746	1.8576	1.8576
H2	1.0746		2.5296	2.5296
Br3	1.8576	2.5296		3.2258
Br4	1.8576	2.5296	3.2258

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	C1	Br3	116.691		H2	C1	Br4	116.691
Br3	C1	Br4	120.520

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

using model chemistry: B2PLYP=FULLultrafine/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	0.171
3	Br	0.026
4	Br	0.026

	x	y	z	Total
	-0.405	0.651	0.000	0.767
CHELPG
AIM
ESP

	x	y	z
x	4.550	-0.113	0.000
y	-0.113	5.813	0.002
z	0.000	0.002	10.553

<r²>	216.530
(<r²>)^1/2	14.715

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

States and conformations

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