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	hartrees
Energy at 0K	-2713.431850
Energy at 298.15K	-2713.437270
HF Energy	-2713.431850
Nuclear repulsion energy	164.051888

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3097	2996	12.86
2	A'	1491	1443	0.50
3	A'	1329	1286	38.91
4	A'	1066	1031	195.62
5	A'	624	604	72.34
6	A'	305	296	0.35
7	A"	3178	3075	2.16
8	A"	1245	1204	2.53
9	A"	937	906	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.517	-1.126	0.000
F2	-0.587	-1.925	0.000
Br3	0.000	0.762	0.000
H4	1.089	-1.296	0.906
H5	1.089	-1.296	-0.906

	C1	F2	Br3	H4	H5
C1		1.3632	1.9577	1.0846	1.0846
F2	1.3632		2.7505	2.0060	2.0060
Br3	1.9577	2.7505		2.4985	2.4985
H4	1.0846	2.0060	2.4985		1.8123
H5	1.0846	2.0060	2.4985	1.8123

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	110.562	F2	C1	H4	109.549
F2	C1	H5	109.549	Br3	C1	H4	106.892
Br3	C1	H5	106.892	H4	C1	H5	113.337

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

using model chemistry: B3LYP/aug-cc-pVTZ

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	-0.067
2	F	-0.367
3	Br	-0.039
4	H	0.236
5	H	0.236

	x	y	z	Total
	1.672	-0.629	0.000	1.786
CHELPG
AIM
ESP

	x	y	z
x	5.165	-0.285	0.000
y	-0.285	7.054	0.000
z	0.000	0.000	4.898

<r²>	92.007
(<r²>)^1/2	9.592

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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