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	hartrees
Energy at 0K	-2710.974872
Energy at 298.15K	-2710.980419
HF Energy	-2710.974872
Nuclear repulsion energy	166.402190

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3265	2972	22.73
2	A'	1633	1486	0.32
3	A'	1469	1337	76.85
4	A'	1210	1101	224.17
5	A'	695	633	83.64
6	A'	340	310	0.52
7	A"	3348	3047	6.71
8	A"	1370	1247	4.87
9	A"	1031	938	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.508	-1.117	0.000
F2	-0.578	-1.891	0.000
Br3	0.000	0.752	0.000
H4	1.079	-1.290	0.894
H5	1.079	-1.290	-0.894

	C1	F2	Br3	H4	H5
C1		1.3342	1.9365	1.0745	1.0745
F2	1.3342		2.7054	1.9767	1.9767
Br3	1.9365	2.7054		2.4759	2.4759
H4	1.0745	1.9767	2.4759		1.7876
H5	1.0745	1.9767	2.4759	1.7876

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	110.259	F2	C1	H4	109.837
F2	C1	H5	109.837	Br3	C1	H4	107.126
Br3	C1	H5	107.126	H4	C1	H5	112.581

All results from a given calculation for CH₂BrF (Methane, bromofluoro-)

using model chemistry: HF/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	0.217
2	F	-0.238
3	Br	-0.163
4	H	0.092
5	H	0.092

	x	y	z	Total
	1.836	-0.818	0.000	2.010
CHELPG
AIM
ESP

	x	y	z
x	3.754	-0.481	0.000
y	-0.481	5.853	0.000
z	0.000	0.000	3.543

<r²>	89.740
(<r²>)^1/2	9.473

All results from a given calculation for CH2BrF (Methane, bromofluoro-)

using model chemistry: HF/cc-pVTZ

States and conformations

All results from a given calculation for CH₂BrF (Methane, bromofluoro-)