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	hartrees
Energy at 0K	-5186.083996
Energy at 298.15K
HF Energy	-5186.083996
Nuclear repulsion energy	336.648142

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'	3140	3140	1.07	94.19	0.23	0.37
2	A'	613	613	5.26	5.91	0.07	0.14
3	A'	396	396	23.62	11.31	0.12	0.21
4	A'	181	181	0.10	3.26	0.41	0.58
5	A"	1134	1134	48.37	0.18	0.75	0.86
6	A"	752	752	131.31	0.95	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.828	0.000
H2	-0.484	1.799	0.000
Br3	0.006	-0.097	1.620
Br4	0.006	-0.097	-1.620

	C1	H2	Br3	Br4
C1		1.0873	1.8657	1.8657
H2	1.0873		2.5413	2.5413
Br3	1.8657	2.5413		3.2408
Br4	1.8657	2.5413	3.2408

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	C1	Br3	116.260		H2	C1	Br4	116.260
Br3	C1	Br4	120.573

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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

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	-0.238
2	H	0.170
3	Br	0.034
4	Br	0.034

	x	y	z	Total
	-0.406	0.561	0.000	0.692
CHELPG
AIM
ESP

	x	y	z
x	6.454	-0.040	0.000
y	-0.040	7.336	0.000
z	0.000	0.000	12.394

<r²>	218.291
(<r²>)^1/2	14.775

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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

States and conformations

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