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	hartrees
Energy at 0K	-5287.052522
Energy at 298.15K
HF Energy	-5287.052522
Nuclear repulsion energy	478.019657

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'	3157	3157	0.05	72.28	0.20	0.33
2	A'	1314	1314	10.65	4.82	0.35	0.52
3	A'	1076	1076	184.79	3.20	0.46	0.63
4	A'	610	610	24.13	14.68	0.06	0.11
5	A'	352	352	0.27	6.94	0.10	0.18
6	A'	165	165	0.01	3.29	0.33	0.50
7	A"	1181	1181	78.34	1.39	0.75	0.86
8	A"	677	677	203.30	4.37	0.75	0.86
9	A"	292	292	0.25	1.85	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.102	0.790	0.000
H2	-1.010	1.380	0.000
F3	0.975	1.599	0.000
Br4	-0.102	-0.293	1.622
Br5	-0.102	-0.293	-1.622

	C1	H2	F3	Br4	Br5
C1		1.0824	1.3472	1.9499	1.9499
H2	1.0824		1.9965	2.5003	2.5003
F3	1.3472	1.9965		2.7147	2.7147
Br4	1.9499	2.5003	2.7147		3.2431
Br5	1.9499	2.5003	2.7147	3.2431

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.043	H2	C1	Br4	107.623
H2	C1	Br5	107.623	F3	C1	Br4	109.489
F3	C1	Br5	109.489	Br4	C1	Br5	112.527

All results from a given calculation for CHBr₂F (dibromofluoromethane)

using model chemistry: B3LYP/daug-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	0.755
2	H	0.498
3	F	-0.674
4	Br	-0.290
5	Br	-0.290

	x	y	z	Total
	-1.069	0.416	0.000	1.147
CHELPG
AIM
ESP

	x	y	z
x	7.256	0.228	0.000
y	0.228	8.067	0.000
z	0.000	0.000	11.664

<r²>	258.823
(<r²>)^1/2	16.088

All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: B3LYP/daug-cc-pVTZ

States and conformations

All results from a given calculation for CHBr₂F (dibromofluoromethane)