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	hartrees
Energy at 0K	-2700.546403
Energy at 298.15K	-2700.551834
HF Energy	-2700.546403
Nuclear repulsion energy	163.550758

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3128	2970	19.37
2	A'	1559	1480	0.08
3	A'	1379	1309	47.59
4	A'	1105	1049	115.43
5	A'	651	618	61.73
6	A'	298	283	0.76
7	A"	3202	3040	13.13
8	A"	1260	1196	1.02
9	A"	964	915	0.19

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	1.112	-1.266	0.900
H5	1.112	-1.266	-0.900

	C1	F2	Br3	H4	H5
C1		1.3897	1.9461	1.0884	1.0884
F2	1.3897		2.7701	2.0448	2.0448
Br3	1.9461	2.7701		2.4822	2.4822
H4	1.0884	2.0448	2.4822		1.8007
H5	1.0884	2.0448	2.4822	1.8007

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	111.192	F2	C1	H4	110.621
F2	C1	H5	110.621	Br3	C1	H4	106.312
Br3	C1	H5	106.312	H4	C1	H5	111.631

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

using model chemistry: mPW1PW91/3-21G*

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	-0.155
2	F	-0.281
3	Br	-0.073
4	H	0.255
5	H	0.255

	x	y	z	Total
	1.806	-0.467	0.000	1.866
CHELPG
AIM
ESP

	x	y	z
x	3.025	-0.397	0.000
y	-0.397	5.064	0.000
z	0.000	0.000	2.818

<r²>	91.912
(<r²>)^1/2	9.587

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

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