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	hartrees
Energy at 0K	-2713.298014
Energy at 298.15K	-2713.303423
HF Energy	-2713.298014
Nuclear repulsion energy	163.345095

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3082	2990	19.04
2	A'	1471	1427	1.16
3	A'	1310	1271	56.88
4	A'	1104	1071	196.01
5	A'	618	599	70.95
6	A'	303	294	0.56
7	A"	3171	3075	9.30
8	A"	1231	1194	3.60
9	A"	923	895	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.514	-1.136	0.000
F2	-0.587	-1.933	0.000
Br3	0.000	0.766	0.000
H4	1.099	-1.297	0.915
H5	1.099	-1.297	-0.915

	C1	F2	Br3	H4	H5
C1		1.3584	1.9701	1.0978	1.0978
F2	1.3584		2.7618	2.0206	2.0206
Br3	1.9701	2.7618		2.5099	2.5099
H4	1.0978	2.0206	2.5099		1.8292
H5	1.0978	2.0206	2.5099	1.8292

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	110.798	F2	C1	H4	110.249
F2	C1	H5	110.249	Br3	C1	H4	106.285
Br3	C1	H5	106.285	H4	C1	H5	112.842

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

using model chemistry: B3LYPultrafine/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	0.158
2	F	-0.188
3	Br	-0.116
4	H	0.073
5	H	0.073

	x	y	z	Total
	1.622	-0.749	0.000	1.787
CHELPG
AIM
ESP

	x	y	z
x	3.141	-0.520	0.000
y	-0.520	5.573	0.000
z	0.000	0.000	2.930

<r²>	92.197
(<r²>)^1/2	9.602

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

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

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