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	hartrees
Energy at 0K	-2682.631694
Energy at 298.15K	-2682.637037
HF Energy	-2682.631694
Nuclear repulsion energy	160.280102

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3131	2861	14.43
2	A'	1595	1457	0.17
3	A'	1381	1262	48.33
4	A'	1192	1089	65.77
5	A'	665	607	36.50
6	A'	320	292	1.69
7	A"	3233	2953	14.16
8	A"	1264	1154	2.62
9	A"	958	875	0.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.507	-1.137	0.000
F2	-0.591	-1.994	0.000
Br3	0.000	0.782	0.000
H4	1.142	-1.300	0.915
H5	1.142	-1.300	-0.915

	C1	F2	Br3	H4	H5
C1		1.3930	1.9850	1.1259	1.1259
F2	1.3930		2.8388	2.0791	2.0791
Br3	1.9850	2.8388		2.5451	2.5451
H4	1.1259	2.0791	2.5451		1.8305
H5	1.1259	2.0791	2.5451	1.8305

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	113.197	F2	C1	H4	110.818
F2	C1	H5	110.818	Br3	C1	H4	106.503
Br3	C1	H5	106.503	H4	C1	H5	108.765

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

using model chemistry: PBEPBE/STO-3G

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	-0.091
2	F	-0.042
3	Br	-0.053
4	H	0.094
5	H	0.094

	x	y	z	Total
	0.902	-1.218	0.000	1.516
CHELPG
AIM
ESP

	x	y	z
x	1.205	-0.253	0.000
y	-0.253	3.338	0.000
z	0.000	0.000	0.924

<r²>	93.775
(<r²>)^1/2	9.684

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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