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	hartrees
Energy at 0K	-2710.965902
Energy at 298.15K	-2710.971348
HF Energy	-2710.965902
Nuclear repulsion energy	164.987996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3128	2977	18.72
2	A'	1520	1447	0.57
3	A'	1354	1288	61.89
4	A'	1153	1098	177.77
5	A'	645	614	69.02
6	A'	312	297	0.46
7	A"	3216	3060	9.22
8	A"	1267	1206	2.48
9	A"	951	905	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.510	-1.121	0.000
F2	-0.583	-1.914	0.000
Br3	0.000	0.758	0.000
H4	1.093	-1.281	0.905
H5	1.093	-1.281	-0.905

	C1	F2	Br3	H4	H5
C1		1.3501	1.9468	1.0886	1.0886
F2	1.3501		2.7346	2.0073	2.0073
Br3	1.9468	2.7346		2.4840	2.4840
H4	1.0886	2.0073	2.4840		1.8105
H5	1.0886	2.0073	2.4840	1.8105

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	110.781	F2	C1	H4	110.333
F2	C1	H5	110.333	Br3	C1	H4	106.373
Br3	C1	H5	106.373	H4	C1	H5	112.514

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

using model chemistry: mPW1PW91/6-31G**

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	0.065
2	F	-0.268
3	Br	-0.138
4	H	0.170
5	H	0.170

	x	y	z	Total
	1.616	-0.825	0.000	1.814
CHELPG
AIM
ESP

	x	y	z
x	3.485	-0.428	0.000
y	-0.428	5.492	0.000
z	0.000	0.000	3.333

<r²>	90.561
(<r²>)^1/2	9.516

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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