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	hartrees
Energy at 0K	-251.541519
Energy at 298.15K	-251.546286
HF Energy	-251.541519
Nuclear repulsion energy	103.591594

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3212	3087	14.91
2	A'	1278	1228	84.50
3	A'	1008	969	242.66
4	A'	661	635	115.86
5	A'	511	492	9.72
6	A'	292	280	0.13
7	A"	1322	1271	9.30
8	A"	1038	997	230.28
9	A"	288	277	1.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.447	-0.935	0.000
H2	-1.533	-1.019	0.000
Br3	0.079	0.998	0.000
F4	0.079	-1.573	1.131
F5	0.079	-1.573	-1.131

	C1	H2	Br3	F4	F5
C1		1.0898	2.0038	1.4006	1.4006
H2	1.0898		2.5823	2.0461	2.0461
Br3	2.0038	2.5823		2.8088	2.8088
F4	1.4006	2.0461	2.8088		2.2614
F5	1.4006	2.0461	2.8088	2.2614

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	109.604	H2	C1	F4	109.857
H2	C1	F5	109.857	Br3	C1	F4	109.919
Br3	C1	F5	109.919	F4	C1	F5	107.661

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

using model chemistry: B3LYP/LANL2DZ

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	0.070
2	H	0.273
3	Br	0.042
4	F	-0.192
5	F	-0.192

	x	y	z	Total
	-1.926	0.554	0.000	2.004
CHELPG
AIM
ESP

	x	y	z
x	2.027	0.713	0.000
y	0.713	5.699	0.000
z	0.000	0.000	2.227

<r²>	104.384
(<r²>)^1/2	10.217

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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