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	hartrees
Energy at 0K	-2697.970638
Energy at 298.15K	-2697.976152
HF Energy	-2697.970638
Nuclear repulsion energy	164.556666

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3311	2989	21.18
2	A'	1675	1512	1.01
3	A'	1495	1350	77.35
4	A'	1172	1058	125.90
5	A'	696	628	70.41
6	A'	320	289	1.56
7	A"	3389	3059	9.82
8	A"	1358	1226	2.74
9	A"	1036	935	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.524	-1.109	0.000
F2	-0.594	-1.923	0.000
Br3	0.000	0.758	0.000
H4	1.099	-1.279	0.889
H5	1.099	-1.279	-0.889

	C1	F2	Br3	H4	H5
C1		1.3832	1.9390	1.0724	1.0724
F2	1.3832		2.7459	2.0177	2.0177
Br3	1.9390	2.7459		2.4797	2.4797
H4	1.0724	2.0177	2.4797		1.7783
H5	1.0724	2.0177	2.4797	1.7783

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	110.371	F2	C1	H4	109.864
F2	C1	H5	109.864	Br3	C1	H4	107.335
Br3	C1	H5	107.335	H4	C1	H5	112.013

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

using model chemistry: HF/3-21G*

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	-0.018
2	F	-0.382
3	Br	-0.097
4	H	0.249
5	H	0.249

	x	y	z	Total
	2.163	-0.325	0.000	2.187
CHELPG
AIM
ESP

	x	y	z
x	2.921	-0.470	0.000
y	-0.470	4.888	0.000
z	0.000	0.000	2.738

<r²>	91.227
(<r²>)^1/2	9.551

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

using model chemistry: HF/3-21G*

States and conformations

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