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	hartrees
Energy at 0K	-2812.144073
Energy at 298.15K	-2812.149038
HF Energy	-2811.857608
Nuclear repulsion energy	257.751275

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	3036	11.69
2	A'	1310	1257	84.60
3	A'	1118	1073	271.81
4	A'	714	685	123.79
5	A'	584	560	6.19
6	A'	320	307	0.41
7	A"	1385	1329	12.26
8	A"	1149	1102	212.36
9	A"	314	301	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	-0.420	-0.924	0.000
H2	-1.504	-0.984	0.000
Br3	0.076	0.968	0.000
F4	0.076	-1.519	1.087
F5	0.076	-1.519	-1.087

	C1	H2	Br3	F4	F5
C1		1.0854	1.9555	1.3351	1.3351
H2	1.0854		2.5112	1.9908	1.9908
Br3	1.9555	2.5112		2.7145	2.7145
F4	1.3351	1.9908	2.7145		2.1744
F5	1.3351	1.9908	2.7145	2.1744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	107.888	H2	C1	F4	110.233
H2	C1	F5	110.233	Br3	C1	F4	109.720
Br3	C1	F5	109.720	F4	C1	F5	109.035

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

using model chemistry: B2PLYP/cc-pVTZ

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	0.331
2	H	0.080
3	Br	-0.099
4	F	-0.156
5	F	-0.156

	x	y	z	Total
	-1.392	-0.061	0.000	1.393
CHELPG
AIM
ESP

	x	y	z
x	3.843	0.458	0.000
y	0.458	6.161	0.000
z	0.000	0.000	3.927

<r²>	126.146
(<r²>)^1/2	11.231

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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