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	hartrees
Energy at 0K	-2811.930727
Energy at 298.15K	-2811.935567
HF Energy	-2811.930727
Nuclear repulsion energy	254.765088

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3064	3045	6.51
2	A'	1214	1207	55.28
3	A'	1041	1034	258.40
4	A'	672	668	124.46
5	A'	545	541	4.85
6	A'	301	299	0.71
7	A"	1274	1266	4.61
8	A"	1055	1048	218.59
9	A"	296	294	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	-0.433	-0.920	0.000
H2	-1.535	-0.992	0.000
Br3	0.078	0.973	0.000
F4	0.078	-1.531	1.103
F5	0.078	-1.531	-1.103

	C1	H2	Br3	F4	F5
C1		1.1043	1.9608	1.3609	1.3609
H2	1.1043		2.5420	2.0272	2.0272
Br3	1.9608	2.5420		2.7368	2.7368
F4	1.3609	2.0272	2.7368		2.2068
F5	1.3609	2.0272	2.7368	2.2068

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	108.830	H2	C1	F4	110.198
H2	C1	F5	110.198	Br3	C1	F4	109.633
Br3	C1	F5	109.633	F4	C1	F5	108.338

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

using model chemistry: PBEPBE/aug-cc-pVDZ

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	0.654
2	H	-0.252
3	Br	0.205
4	F	-0.304
5	F	-0.304

	x	y	z	Total
	-1.359	-0.018	0.000	1.359
CHELPG
AIM
ESP

	x	y	z
x	5.054	0.377	0.000
y	0.377	7.313	0.000
z	0.000	0.000	5.266

<r²>	128.683
(<r²>)^1/2	11.344

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

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