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	hartrees
Energy at 0K	-2710.462319
Energy at 298.15K	-2710.467728
HF Energy	-2710.462319
Nuclear repulsion energy	165.187968

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2996	2965	18.72
2	A'	1455	1440	0.42
3	A'	1291	1277	39.62
4	A'	1091	1080	152.37
5	A'	629	623	59.67
6	A'	305	302	0.32
7	A"	3070	3039	10.24
8	A"	1209	1196	1.97
9	A"	922	913	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.513	-1.114	0.000
F2	-0.588	-1.907	0.000
Br3	0.000	0.755	0.000
H4	1.105	-1.285	0.912
H5	1.105	-1.285	-0.912

	C1	F2	Br3	H4	H5
C1		1.3567	1.9382	1.1006	1.1006
F2	1.3567		2.7256	2.0213	2.0213
Br3	1.9382	2.7256		2.4927	2.4927
H4	1.1006	2.0213	2.4927		1.8238
H5	1.1006	2.0213	2.4927	1.8238

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	110.384	F2	C1	H4	110.247
F2	C1	H5	110.247	Br3	C1	H4	106.981
Br3	C1	H5	106.981	H4	C1	H5	111.900

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.229
2	F	-0.062
3	Br	-0.031
4	H	0.161
5	H	0.161

	x	y	z	Total
	1.361	-0.839	0.000	1.599
CHELPG
AIM
ESP

	x	y	z
x	4.342	-0.355	0.000
y	-0.355	6.182	0.000
z	0.000	0.000	4.172

<r²>	90.239
(<r²>)^1/2	9.499

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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