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	hartrees
Energy at 0K	-2699.950947
Energy at 298.15K	-2699.956379
HF Energy	-2699.950947
Nuclear repulsion energy	163.646426

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3119	2993	19.22
2	A'	1555	1492	0.06
3	A'	1375	1320	47.01
4	A'	1109	1064	114.50
5	A'	653	627	60.98
6	A'	299	287	0.77
7	A"	3192	3063	13.10
8	A"	1257	1206	0.96
9	A"	962	924	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.520	-1.112	0.000
F2	-0.594	-1.941	0.000
Br3	0.000	0.762	0.000
H4	1.114	-1.265	0.901
H5	1.114	-1.265	-0.901

	C1	F2	Br3	H4	H5
C1		1.3890	1.9445	1.0901	1.0901
F2	1.3890		2.7678	2.0462	2.0462
Br3	1.9445	2.7678		2.4819	2.4819
H4	1.0901	2.0462	2.4819		1.8024
H5	1.0901	2.0462	2.4819	1.8024

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	111.165	F2	C1	H4	110.678
F2	C1	H5	110.678	Br3	C1	H4	106.315
Br3	C1	H5	106.315	H4	C1	H5	111.533

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

using model chemistry: PBE1PBE/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	-0.159
2	F	-0.279
3	Br	-0.072
4	H	0.255
5	H	0.255

	x	y	z	Total
	1.791	-0.468	0.000	1.851
CHELPG
AIM
ESP

	x	y	z
x	3.033	-0.397	0.000
y	-0.397	5.060	0.000
z	0.000	0.000	2.828

<r²>	91.833
(<r²>)^1/2	9.583

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

using model chemistry: PBE1PBE/3-21G*

States and conformations

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