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	hartrees
Energy at 0K	-2809.781853
Energy at 298.15K	-2809.786678
HF Energy	-2809.781853
Nuclear repulsion energy	252.003341

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3218	3082	14.03
2	A'	1286	1232	84.24
3	A'	1064	1019	232.92
4	A'	668	640	126.60
5	A'	524	502	13.44
6	A'	295	282	0.50
7	A"	1352	1295	16.96
8	A"	1123	1076	186.56
9	A"	297	284	1.44

Atom	x (Å)	y (Å)	z (Å)
C1	-0.440	-0.929	0.000
H2	-1.524	-0.991	0.000
Br3	0.079	0.982	0.000
F4	0.079	-1.545	1.123
F5	0.079	-1.545	-1.123

	C1	H2	Br3	F4	F5
C1		1.0857	1.9798	1.3823	1.3823
H2	1.0857		2.5423	2.0339	2.0339
Br3	1.9798	2.5423		2.7655	2.7655
F4	1.3823	2.0339	2.7655		2.2463
F5	1.3823	2.0339	2.7655	2.2463

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	108.511	H2	C1	F4	110.417
H2	C1	F5	110.417	Br3	C1	F4	109.395
Br3	C1	F5	109.395	F4	C1	F5	108.691

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

using model chemistry: B3PW91/6-31G

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	0.190
2	H	0.240
3	Br	0.102
4	F	-0.266
5	F	-0.266

	x	y	z	Total
	-1.810	0.190	0.000	1.820
CHELPG
AIM
ESP

	x	y	z
x	2.262	0.644	0.000
y	0.644	5.362	0.000
z	0.000	0.000	2.438

<r²>	130.840
(<r²>)^1/2	11.439

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

using model chemistry: B3PW91/6-31G

States and conformations

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