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	hartrees
Energy at 0K	-2710.852335
Energy at 298.15K	-2710.857792
HF Energy	-2710.852335
Nuclear repulsion energy	165.288855

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	2997	16.96
2	A'	1534	1453	0.81
3	A'	1367	1294	73.30
4	A'	1175	1113	171.08
5	A'	652	617	71.49
6	A'	319	302	0.46
7	A"	3249	3077	8.87
8	A"	1273	1206	2.98
9	A"	956	906	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.514	-1.120	0.000
F2	-0.586	-1.904	0.000
Br3	0.000	0.755	0.000
H4	1.094	-1.286	0.906
H5	1.094	-1.286	-0.906

	C1	F2	Br3	H4	H5
C1		1.3508	1.9447	1.0885	1.0885
F2	1.3508		2.7227	2.0061	2.0061
Br3	1.9447	2.7227		2.4870	2.4870
H4	1.0885	2.0061	2.4870		1.8128
H5	1.0885	2.0061	2.4870	1.8128

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	110.117	F2	C1	H4	110.192
F2	C1	H5	110.192	Br3	C1	H4	106.728
Br3	C1	H5	106.728	H4	C1	H5	112.757

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

using model chemistry: M06-2X/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	0.003
2	F	-0.274
3	Br	-0.137
4	H	0.204
5	H	0.204

	x	y	z	Total
	1.677	-0.835	0.000	1.874
CHELPG
AIM
ESP

	x	y	z
x	3.433	-0.457	0.000
y	-0.457	5.398	0.000
z	0.000	0.000	3.296

<r²>	90.303
(<r²>)^1/2	9.503

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

using model chemistry: M06-2X/6-31G*

States and conformations

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