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	hartrees
Energy at 0K	-2713.380300
Energy at 298.15K	-2713.385715
HF Energy	-2713.380300
Nuclear repulsion energy	163.491977

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3101	2987	15.99
2	A'	1498	1443	0.69
3	A'	1337	1288	58.85
4	A'	1070	1031	213.06
5	A'	619	597	77.31
6	A'	305	294	0.47
7	A"	3186	3069	5.21
8	A"	1249	1203	2.77
9	A"	934	900	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.516	-1.132	0.000
F2	-0.586	-1.934	0.000
Br3	0.000	0.766	0.000
H4	1.089	-1.299	0.907
H5	1.089	-1.299	-0.907

	C1	F2	Br3	H4	H5
C1		1.3627	1.9669	1.0858	1.0858
F2	1.3627		2.7622	2.0081	2.0081
Br3	1.9669	2.7622		2.5040	2.5040
H4	1.0858	2.0081	2.5040		1.8145
H5	1.0858	2.0081	2.5040	1.8145

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	110.807	F2	C1	H4	109.680
F2	C1	H5	109.680	Br3	C1	H4	106.628
Br3	C1	H5	106.628	H4	C1	H5	113.347

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

using model chemistry: B3LYPultrafine/TZVP

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	0.031
2	F	-0.198
3	Br	-0.118
4	H	0.143
5	H	0.143

	x	y	z	Total
	1.823	-0.627	0.000	1.928
CHELPG
AIM
ESP

	x	y	z
x	3.600	-0.504	0.000
y	-0.504	6.136	0.000
z	0.000	0.000	3.349

<r²>	92.542
(<r²>)^1/2	9.620

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

using model chemistry: B3LYPultrafine/TZVP

States and conformations

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