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	hartrees
Energy at 0K	-2712.816860
Energy at 298.15K	-2712.822238
HF Energy	-2712.816860
Nuclear repulsion energy	162.939117

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3019	2985	16.23
2	A'	1442	1426	0.63
3	A'	1284	1269	47.50
4	A'	1040	1029	206.72
5	A'	606	599	75.34
6	A'	298	295	0.48
7	A"	3104	3069	5.99
8	A"	1202	1188	1.89
9	A"	903	893	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.516	-1.133	0.000
F2	-0.588	-1.943	0.000
Br3	0.000	0.768	0.000
H4	1.095	-1.296	0.916
H5	1.095	-1.296	-0.916

	C1	F2	Br3	H4	H5
C1		1.3695	1.9694	1.0957	1.0957
F2	1.3695		2.7740	2.0224	2.0224
Br3	1.9694	2.7740		2.5093	2.5093
H4	1.0957	2.0224	2.5093		1.8317
H5	1.0957	2.0224	2.5093	1.8317

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	111.090	F2	C1	H4	109.745
F2	C1	H5	109.745	Br3	C1	H4	106.386
Br3	C1	H5	106.386	H4	C1	H5	113.414

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

using model chemistry: PBEPBEultrafine/TZVP

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	-0.030
2	F	-0.160
3	Br	-0.114
4	H	0.152
5	H	0.152

	x	y	z	Total
	1.717	-0.648	0.000	1.835
CHELPG
AIM
ESP

	x	y	z
x	3.700	-0.481	0.000
y	-0.481	6.314	0.000
z	0.000	0.000	3.442

<r²>	93.018
(<r²>)^1/2	9.645

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

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

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