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	hartrees
Energy at 0K	-2699.948417
Energy at 298.15K	-2699.953846
HF Energy	-2699.948417
Nuclear repulsion energy	163.517346

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3121	2995	19.40
2	A'	1555	1493	0.06
3	A'	1374	1319	46.93
4	A'	1105	1060	115.06
5	A'	650	624	61.30
6	A'	298	286	0.74
7	A"	3194	3066	13.31
8	A"	1256	1206	0.96
9	A"	962	923	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.520	-1.113	0.000
F2	-0.594	-1.943	0.000
Br3	0.000	0.763	0.000
H4	1.114	-1.265	0.901
H5	1.114	-1.265	-0.901

	C1	F2	Br3	H4	H5
C1		1.3897	1.9464	1.0897	1.0897
F2	1.3897		2.7705	2.0465	2.0465
Br3	1.9464	2.7705		2.4831	2.4831
H4	1.0897	2.0465	2.4831		1.8019
H5	1.0897	2.0465	2.4831	1.8019

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	111.200	F2	C1	H4	110.679
F2	C1	H5	110.679	Br3	C1	H4	106.291
Br3	C1	H5	106.291	H4	C1	H5	111.540

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

using model chemistry: HSEh1PBE/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	-0.157
2	F	-0.278
3	Br	-0.072
4	H	0.253
5	H	0.253

	x	y	z	Total
	1.787	-0.465	0.000	1.846
CHELPG
AIM
ESP

	x	y	z
x	3.035	-0.396	0.000
y	-0.396	5.072	0.000
z	0.000	0.000	2.828

<r²>	91.968
(<r²>)^1/2	9.590

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

using model chemistry: HSEh1PBE/3-21G*

States and conformations

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