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	hartrees
Energy at 0K	-5286.110146
Energy at 298.15K
HF Energy	-5285.827910
Nuclear repulsion energy	480.820033

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3180	3050	0.47	72.66	0.22	0.36
2	A'	1331	1277	13.33	4.47	0.55	0.71
3	A'	1099	1054	182.56	1.75	0.62	0.76
4	A'	625	600	23.26	11.14	0.09	0.17
5	A'	360	345	0.35	5.71	0.15	0.26
6	A'	170	163	0.00	3.61	0.45	0.62
7	A"	1199	1150	84.43	1.80	0.75	0.86
8	A"	706	677	197.17	4.79	0.75	0.86
9	A"	298	286	0.05	2.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.102	0.787	0.000
H2	-1.009	1.377	0.000
F3	0.975	1.595	0.000
Br4	-0.102	-0.292	1.609
Br5	-0.102	-0.292	-1.609

	C1	H2	F3	Br4	Br5
C1		1.0814	1.3458	1.9379	1.9379
H2	1.0814		1.9952	2.4896	2.4896
F3	1.3458	1.9952		2.7037	2.7037
Br4	1.9379	2.4896	2.7037		3.2188
Br5	1.9379	2.4896	2.7037	3.2188

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.099	H2	C1	Br4	107.680
H2	C1	Br5	107.680	F3	C1	Br4	109.523
F3	C1	Br5	109.523	Br4	C1	Br5	112.294

All results from a given calculation for CHBr₂F (dibromofluoromethane)

using model chemistry: B2PLYP/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	0.126
2	H	0.128
3	F	-0.153
4	Br	-0.051
5	Br	-0.051

	x	y	z	Total
	-1.082	0.458	0.000	1.175
CHELPG
AIM
ESP

	x	y	z
x	5.257	0.207	-0.000
y	0.207	6.407	-0.002
z	-0.000	-0.002	9.983

<r²>	255.751
(<r²>)^1/2	15.992

All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

All results from a given calculation for CHBr₂F (dibromofluoromethane)