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	hartrees
Energy at 0K	-44.374860
Energy at 298.15K	-44.380243
HF Energy	-44.374860
Nuclear repulsion energy	37.839151

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3154	3154	38.03
2	A'	1486	1486	0.14
3	A'	1358	1358	59.59
4	A'	1024	1024	176.63
5	A'	618	618	76.70
6	A'	295	295	1.21
7	A"	3266	3266	19.15
8	A"	1221	1221	2.90
9	A"	936	936	0.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.542	-1.135	0.000
F2	-0.607	-1.965	0.000
Br3	0.000	0.775	0.000
H4	1.107	-1.321	0.917
H5	1.107	-1.321	-0.917

	C1	F2	Br3	H4	H5
C1		1.4180	1.9859	1.0931	1.0931
F2	1.4180		2.8073	2.0481	2.0481
Br3	1.9859	2.8073		2.5421	2.5421
H4	1.0931	2.0481	2.5421		1.8345
H5	1.0931	2.0481	2.5421	1.8345

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	109.998	F2	C1	H4	108.604
F2	C1	H5	108.604	Br3	C1	H4	107.749
Br3	C1	H5	107.749	H4	C1	H5	114.100

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

using model chemistry: wB97X-D/CEP-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	-0.296
2	F	-0.210
3	Br	0.046
4	H	0.230
5	H	0.230

	x	y	z	Total
	2.454	-0.427	0.000	2.491
CHELPG
AIM
ESP

	x	y	z
x	2.275	-0.654	0.000
y	-0.654	5.703	0.000
z	0.000	0.000	1.847

<r²>	64.307
(<r²>)^1/2	8.019

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

using model chemistry: wB97X-D/CEP-31G

States and conformations

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