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	hartrees
Energy at 0K	-5285.901116
Energy at 298.15K
HF Energy	-5285.657231
Nuclear repulsion energy	480.739289

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'	3174	3174	0.05	69.54	0.20	0.34
2	A'	1331	1331	10.66	4.41	0.39	0.56
3	A'	1083	1083	177.61	3.15	0.52	0.69
4	A'	626	626	22.82	13.77	0.05	0.10
5	A'	361	361	0.20	6.16	0.10	0.19
6	A'	171	171	0.01	3.02	0.37	0.54
7	A"	1201	1201	76.88	1.51	0.75	0.86
8	A"	708	708	190.46	4.92	0.75	0.86
9	A"	299	299	0.01	1.85	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.102	0.786	0.000
H2	-1.006	1.381	0.000
F3	0.976	1.590	0.000
Br4	-0.102	-0.292	1.611
Br5	-0.102	-0.292	-1.611

	C1	H2	F3	Br4	Br5
C1		1.0823	1.3459	1.9377	1.9377
H2	1.0823		1.9934	2.4918	2.4918
F3	1.3459	1.9934		2.7018	2.7018
Br4	1.9377	2.4918	2.7018		3.2215
Br5	1.9377	2.4918	2.7018	3.2215

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	109.887	H2	C1	Br4	107.813
H2	C1	Br5	107.813	F3	C1	Br4	109.415
F3	C1	Br5	109.415	Br4	C1	Br5	112.456

All results from a given calculation for CHBr₂F (dibromofluoromethane)

using model chemistry: B2PLYP/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	0.101
2	H	0.208
3	F	-0.292
4	Br	-0.008
5	Br	-0.008

	x	y	z	Total
	-1.098	0.374	0.000	1.160
CHELPG
AIM
ESP

	x	y	z
x	6.862	0.236	-0.001
y	0.236	7.652	-0.001
z	-0.001	-0.001	11.110

<r²>	256.106
(<r²>)^1/2	16.003

All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: B2PLYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CHBr₂F (dibromofluoromethane)