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	hartrees
Energy at 0K	-2713.232745
Energy at 298.15K	-2713.238174
HF Energy	-2713.232745
Nuclear repulsion energy	164.362307

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3095	2986	18.17
2	A'	1471	1420	1.05
3	A'	1313	1267	53.06
4	A'	1119	1080	197.88
5	A'	635	613	69.90
6	A'	310	299	0.51
7	A"	3186	3074	7.57
8	A"	1234	1191	3.37
9	A"	928	896	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.511	-1.124	0.000
F2	-0.584	-1.922	0.000
Br3	0.000	0.760	0.000
H4	1.097	-1.287	0.914
H5	1.097	-1.287	-0.914

	C1	F2	Br3	H4	H5
C1		1.3547	1.9528	1.0978	1.0978
F2	1.3547		2.7452	2.0164	2.0164
Br3	1.9528	2.7452		2.4959	2.4959
H4	1.0978	2.0164	2.4959		1.8272
H5	1.0978	2.0164	2.4959	1.8272

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	110.904	F2	C1	H4	110.176
F2	C1	H5	110.176	Br3	C1	H4	106.408
Br3	C1	H5	106.408	H4	C1	H5	112.656

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

using model chemistry: B3PW91/cc-pVDZ

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	0.118
2	F	-0.189
3	Br	-0.116
4	H	0.094
5	H	0.094

	x	y	z	Total
	1.637	-0.756	0.000	1.803
CHELPG
AIM
ESP

	x	y	z
x	3.128	-0.507	0.000
y	-0.507	5.497	0.000
z	0.000	0.000	2.918

<r²>	91.206
(<r²>)^1/2	9.550

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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