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	hartrees
Energy at 0K	-2710.935602
Energy at 298.15K	-2710.941144
HF Energy	-2710.935602
Nuclear repulsion energy	166.426657

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3268	2962	21.33
2	A'	1632	1479	0.34
3	A'	1468	1331	74.55
4	A'	1207	1094	224.39
5	A'	695	630	83.26
6	A'	340	309	0.51
7	A"	3350	3037	5.84
8	A"	1371	1242	4.68
9	A"	1029	933	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.509	-1.115	0.000
F2	-0.579	-1.890	0.000
Br3	0.000	0.751	0.000
H4	1.077	-1.289	0.895
H5	1.077	-1.289	-0.895

	C1	F2	Br3	H4	H5
C1		1.3350	1.9339	1.0742	1.0742
F2	1.3350		2.7029	1.9757	1.9757
Br3	1.9339	2.7029		2.4741	2.4741
H4	1.0742	1.9757	2.4741		1.7893
H5	1.0742	1.9757	2.4741	1.7893

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	110.201	F2	C1	H4	109.707
F2	C1	H5	109.707	Br3	C1	H4	107.184
Br3	C1	H5	107.184	H4	C1	H5	112.788

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

using model chemistry: HF/Def2TZVPP

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	0.199
2	F	-0.251
3	Br	-0.129
4	H	0.091
5	H	0.091

	x	y	z	Total
	1.829	-0.805	0.000	1.999
CHELPG
AIM
ESP

	x	y	z
x	4.071	-0.442	0.000
y	-0.442	6.001	0.000
z	0.000	0.000	3.828

<r²>	89.751
(<r²>)^1/2	9.474

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

using model chemistry: HF/Def2TZVPP

States and conformations

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