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	hartrees
Energy at 0K	-67.945818
Energy at 298.15K	-67.950617
HF Energy	-67.945818
Nuclear repulsion energy	65.468001

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3066	16.69
2	A'	1271	1239	98.39
3	A'	1008	982	257.58
4	A'	672	654	119.03
5	A'	510	497	8.96
6	A'	295	288	0.23
7	A"	1317	1284	12.06
8	A"	1031	1005	226.97
9	A"	287	279	0.94

Atom	x (Å)	y (Å)	z (Å)
C1	-0.450	-0.926	0.000
H2	-1.537	-1.015	0.000
Br3	0.080	0.994	0.000
F4	0.080	-1.567	1.133
F5	0.080	-1.567	-1.133

	C1	H2	Br3	F4	F5
C1		1.0910	1.9914	1.4057	1.4057
H2	1.0910		2.5785	2.0503	2.0503
Br3	1.9914	2.5785		2.8004	2.8004
F4	1.4057	2.0503	2.8004		2.2670
F5	1.4057	2.0503	2.8004	2.2670

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	110.092	H2	C1	F4	109.768
H2	C1	F5	109.768	Br3	C1	F4	109.847
Br3	C1	F5	109.847	F4	C1	F5	107.478

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

using model chemistry: B3LYP/CEP-121G

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	-0.043
2	H	0.210
3	Br	0.148
4	F	-0.158
5	F	-0.158

	x	y	z	Total
	-1.934	0.680	0.000	2.050
CHELPG
AIM
ESP

	x	y	z
x	2.358	0.681	0.000
y	0.681	5.973	0.000
z	0.000	0.000	2.559

<r²>	86.816
(<r²>)^1/2	9.317

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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