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	hartrees
Energy at 0K	-2710.316089
Energy at 298.15K	-2710.321468
HF Energy	-2710.316089
Nuclear repulsion energy	163.331150

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3035	3000	14.15
2	A'	1437	1421	0.11
3	A'	1292	1277	49.02
4	A'	1032	1020	204.42
5	A'	614	607	75.76
6	A'	300	296	0.36
7	A"	3123	3088	3.25
8	A"	1197	1183	2.15
9	A"	918	908	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.522	-1.122	0.000
F2	-0.592	-1.935	0.000
Br3	0.000	0.764	0.000
H4	1.098	-1.299	0.918
H5	1.098	-1.299	-0.918

	C1	F2	Br3	H4	H5
C1		1.3795	1.9571	1.0982	1.0982
F2	1.3795		2.7639	2.0257	2.0257
Br3	1.9571	2.7639		2.5110	2.5110
H4	1.0982	2.0257	2.5110		1.8368
H5	1.0982	2.0257	2.5110	1.8368

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	110.667	F2	C1	H4	109.161
F2	C1	H5	109.161	Br3	C1	H4	107.166
Br3	C1	H5	107.166	H4	C1	H5	113.493

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

using model chemistry: PBEPBEultrafine/6-31+G**

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	-0.077
2	F	-0.214
3	Br	-0.097
4	H	0.194
5	H	0.194

	x	y	z	Total
	1.756	-0.580	0.000	1.849
CHELPG
AIM
ESP

	x	y	z
x	4.338	-0.313	0.000
y	-0.313	6.549	0.000
z	0.000	0.000	4.074

<r²>	92.674
(<r²>)^1/2	9.627

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

using model chemistry: PBEPBEultrafine/6-31+G**

States and conformations

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