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	hartrees
Energy at 0K	-2810.181924
Energy at 298.15K	-2810.186875
HF Energy	-2810.181924
Nuclear repulsion energy	258.261145

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3193	3028	20.77
2	A'	1321	1253	107.58
3	A'	1159	1099	263.35
4	A'	714	677	122.66
5	A'	582	552	7.96
6	A'	317	301	0.61
7	A"	1413	1340	33.94
8	A"	1209	1147	186.97
9	A"	314	298	0.44

Atom	x (Å)	y (Å)	z (Å)
C1	-0.424	-0.919	0.000
H2	-1.511	-0.975	0.000
Br3	0.077	0.962	0.000
F4	0.077	-1.510	1.085
F5	0.077	-1.510	-1.085

	C1	H2	Br3	F4	F5
C1		1.0884	1.9462	1.3337	1.3337
H2	1.0884		2.5045	1.9963	1.9963
Br3	1.9462	2.5045		2.6999	2.6999
F4	1.3337	1.9963	2.6999		2.1709
F5	1.3337	1.9963	2.6999	2.1709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	107.875	H2	C1	F4	110.612
H2	C1	F5	110.612	Br3	C1	F4	109.383
Br3	C1	F5	109.383	F4	C1	F5	108.954

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

using model chemistry: mPW1PW91/6-31G*

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	0.399
2	H	0.200
3	Br	-0.120
4	F	-0.240
5	F	-0.240

	x	y	z	Total
	-1.356	-0.305	0.000	1.390
CHELPG
AIM
ESP

	x	y	z
x	3.476	0.465	0.000
y	0.465	5.547	0.000
z	0.000	0.000	3.479

<r²>	125.106
(<r²>)^1/2	11.185

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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