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	hartrees
Energy at 0K	-5286.085358
Energy at 298.15K
HF Energy	-5286.085358
Nuclear repulsion energy	477.308063

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'	3075	3041	0.03	77.30	0.20	0.34
2	A'	1256	1242	8.22	4.64	0.40	0.57
3	A'	1039	1028	182.60	2.11	0.60	0.75
4	A'	598	591	24.12	13.17	0.05	0.09
5	A'	345	341	0.29	6.70	0.10	0.18
6	A'	160	159	0.02	3.43	0.34	0.51
7	A"	1130	1117	68.37	1.12	0.75	0.86
8	A"	655	648	211.70	2.90	0.75	0.86
9	A"	282	279	0.59	1.81	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.103	0.793	0.000
H2	-1.021	1.385	0.000
F3	0.979	1.610	0.000
Br4	-0.103	-0.295	1.621
Br5	-0.103	-0.295	-1.621

	C1	H2	F3	Br4	Br5
C1		1.0928	1.3556	1.9519	1.9519
H2	1.0928		2.0127	2.5085	2.5085
F3	1.3556	2.0127		2.7247	2.7247
Br4	1.9519	2.5085	2.7247		3.2417
Br5	1.9519	2.5085	2.7247	3.2417

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.119	H2	C1	Br4	107.581
H2	C1	Br5	107.581	F3	C1	Br4	109.616
F3	C1	Br5	109.616	Br4	C1	Br5	112.282

All results from a given calculation for CHBr₂F (dibromofluoromethane)

using model chemistry: PBEPBEultrafine/aug-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	0.055
2	H	0.231
3	F	-0.297
4	Br	0.005
5	Br	0.005

	x	y	z	Total
	-0.997	0.445	0.000	1.092
CHELPG
AIM
ESP

	x	y	z
x	7.418	0.268	0.000
y	0.268	8.290	0.000
z	0.000	0.000	11.999

<r²>	259.133
(<r²>)^1/2	16.098

All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for CHBr₂F (dibromofluoromethane)