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	hartrees
Energy at 0K	-5287.047925
Energy at 298.15K
HF Energy	-5287.047925
Nuclear repulsion energy	477.950284

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'	3156	3051	0.44	73.60	0.23	0.37
2	A'	1320	1276	12.99	4.63	0.54	0.70
3	A'	1094	1057	190.34	1.59	0.60	0.75
4	A'	611	590	24.46	11.41	0.10	0.18
5	A'	353	341	0.43	6.15	0.15	0.25
6	A'	166	160	0.00	4.04	0.44	0.61
7	A"	1183	1144	84.52	1.73	0.75	0.86
8	A"	676	654	211.32	4.60	0.75	0.86
9	A"	292	282	0.38	2.38	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.102	0.792	0.000
H2	-1.013	1.377	0.000
F3	0.972	1.600	0.000
Br4	-0.102	-0.293	1.622
Br5	-0.102	-0.293	-1.622

	C1	H2	F3	Br4	Br5
C1		1.0826	1.3438	1.9514	1.9514
H2	1.0826		1.9971	2.4998	2.4998
F3	1.3438	1.9971		2.7144	2.7144
Br4	1.9514	2.4998	2.7144		3.2439
Br5	1.9514	2.4998	2.7144	3.2439

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.327	H2	C1	Br4	107.482
H2	C1	Br5	107.482	F3	C1	Br4	109.537
F3	C1	Br5	109.537	Br4	C1	Br5	112.435

All results from a given calculation for CHBr₂F (dibromofluoromethane)

using model chemistry: B3LYP/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	0.128
2	H	0.119
3	F	-0.150
4	Br	-0.048
5	Br	-0.048

	x	y	z	Total
	-1.060	0.504	0.000	1.173
CHELPG
AIM
ESP

	x	y	z
x	5.329	0.208	0.000
y	0.208	6.510	0.000
z	0.000	0.000	10.298

<r²>	258.751
(<r²>)^1/2	16.086

All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for CHBr₂F (dibromofluoromethane)