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	hartrees
Energy at 0K	-2798.223460
Energy at 298.15K	-2798.228244
HF Energy	-2798.223460
Nuclear repulsion energy	248.540002

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3062	3034	34.43
2	A'	1251	1240	86.35
3	A'	1070	1060	214.01
4	A'	650	644	115.90
5	A'	527	522	11.04
6	A'	280	278	2.19
7	A"	1349	1336	28.58
8	A"	1150	1139	141.80
9	A"	278	276	1.44

Atom	x (Å)	y (Å)	z (Å)
C1	-0.435	-0.969	0.000
H2	-1.532	-0.983	0.000
Br3	0.078	1.002	0.000
F4	0.078	-1.571	1.126
F5	0.078	-1.571	-1.126

	C1	H2	Br3	F4	F5
C1		1.0974	2.0375	1.3762	1.3762
H2	1.0974		2.5559	2.0513	2.0513
Br3	2.0375	2.5559		2.8096	2.8096
F4	1.3762	2.0513	2.8096		2.2527
F5	1.3762	2.0513	2.8096	2.2527

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	105.262	H2	C1	F4	111.551
H2	C1	F5	111.551	Br3	C1	F4	109.244
Br3	C1	F5	109.244	F4	C1	F5	109.856

All results from a given calculation for CHBrF₂ (Methane, bromodifluoro-)

using model chemistry: PBEPBE/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	0.134
2	H	0.259
3	Br	0.037
4	F	-0.215
5	F	-0.215

	x	y	z	Total
	-1.512	-0.516	0.000	1.598
CHELPG
AIM
ESP

	x	y	z
x	2.156	0.674	0.000
y	0.674	5.456	0.000
z	0.000	0.000	2.274

<r²>	133.842
(<r²>)^1/2	11.569

All results from a given calculation for CHBrF2 (Methane, bromodifluoro-)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for CHBrF₂ (Methane, bromodifluoro-)