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	hartrees
Energy at 0K	-2712.757302
Energy at 298.15K	-2712.762672
HF Energy	-2712.757302
Nuclear repulsion energy	163.131582

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3021	3003	13.30
2	A'	1396	1387	0.64
3	A'	1253	1245	28.73
4	A'	1016	1010	189.40
5	A'	613	609	71.96
6	A'	296	294	0.30
7	A"	3116	3097	2.43
8	A"	1177	1170	1.76
9	A"	897	891	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.524	-1.124	0.000
F2	-0.594	-1.936	0.000
Br3	0.000	0.765	0.000
H4	1.100	-1.300	0.924
H5	1.100	-1.300	-0.924

	C1	F2	Br3	H4	H5
C1		1.3815	1.9600	1.1026	1.1026
F2	1.3815		2.7649	2.0309	2.0309
Br3	1.9600	2.7649		2.5152	2.5152
H4	1.1026	2.0309	2.5152		1.8476
H5	1.1026	2.0309	2.5152	1.8476

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	110.477	F2	C1	H4	109.169
F2	C1	H5	109.169	Br3	C1	H4	107.075
Br3	C1	H5	107.075	H4	C1	H5	113.833

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

using model chemistry: PBEPBE/aug-cc-pVDZ

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	0.493
2	F	-0.330
3	Br	0.185
4	H	-0.174
5	H	-0.174

	x	y	z	Total
	1.622	-0.622	0.000	1.737
CHELPG
AIM
ESP

	x	y	z
x	5.099	-0.283	0.000
y	-0.283	7.189	0.000
z	0.000	0.000	4.809

<r²>	92.761
(<r²>)^1/2	9.631

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

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