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	hartrees
Energy at 0K	-5261.295635
Energy at 298.15K
HF Energy	-5261.295635
Nuclear repulsion energy	468.838616

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	3066	6.22
2	A'	1323	1272	15.02
3	A'	1120	1077	151.67
4	A'	596	573	27.64
5	A'	333	320	1.91
6	A'	164	157	0.08
7	A"	1211	1164	88.09
8	A"	679	653	220.35
9	A"	278	267	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	-0.103	0.808	0.000
H2	-1.034	1.367	0.000
F3	0.988	1.644	0.000
Br4	-0.103	-0.300	1.652
Br5	-0.103	-0.300	-1.652

	C1	H2	F3	Br4	Br5
C1		1.0861	1.3745	1.9891	1.9891
H2	1.0861		2.0411	2.5250	2.5250
F3	1.3745	2.0411		2.7745	2.7745
Br4	1.9891	2.5250	2.7745		3.3036
Br5	1.9891	2.5250	2.7745	3.3036

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	111.560	H2	C1	Br4	106.674
H2	C1	Br5	106.674	F3	C1	Br4	109.797
F3	C1	Br5	109.797	Br4	C1	Br5	112.289

All results from a given calculation for CHBr₂F (dibromofluoromethane)

using model chemistry: B3PW91/3-21G

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	-0.341
2	H	0.319
3	F	-0.235
4	Br	0.128
5	Br	0.128

	x	y	z	Total
	-1.357	0.527	0.000	1.456
CHELPG
AIM
ESP

	x	y	z
x	2.470	0.245	0.000
y	0.245	4.104	0.000
z	0.000	0.000	8.295

<r²>	267.390
(<r²>)^1/2	16.352

All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for CHBr₂F (dibromofluoromethane)