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	hartrees
Energy at 0K	-5287.028878
Energy at 298.15K
HF Energy	-5287.028878
Nuclear repulsion energy	471.456031

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'	3081	3070	0.05	75.56	0.21	0.34
2	A'	1262	1258	9.01	4.79	0.38	0.55
3	A'	1004	1000	184.72	2.46	0.59	0.74
4	A'	578	576	25.80	14.24	0.05	0.10
5	A'	332	331	0.39	7.87	0.10	0.17
6	A'	156	155	0.04	4.10	0.33	0.50
7	A"	1131	1127	75.38	1.22	0.75	0.86
8	A"	618	616	220.35	3.50	0.75	0.86
9	A"	274	273	1.50	2.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.103	0.799	0.000
H2	-1.017	1.390	0.000
F3	0.985	1.620	0.000
Br4	-0.103	-0.297	1.646
Br5	-0.103	-0.297	-1.646

	C1	H2	F3	Br4	Br5
C1		1.0885	1.3638	1.9770	1.9770
H2	1.0885		2.0160	2.5276	2.5276
F3	1.3638	2.0160		2.7511	2.7511
Br4	1.9770	2.5276	2.7511		3.2911
Br5	1.9770	2.5276	2.7511	3.2911

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.077	H2	C1	Br4	107.518
H2	C1	Br5	107.518	F3	C1	Br4	109.500
F3	C1	Br5	109.500	Br4	C1	Br5	112.680

All results from a given calculation for CHBr₂F (dibromofluoromethane)

using model chemistry: BLYP/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	0.077
2	H	0.224
3	F	-0.335
4	Br	0.017
5	Br	0.017

	x	y	z	Total
	-1.032	0.424	0.000	1.116
CHELPG
AIM
ESP

	x	y	z
x	7.545	0.290	0.000
y	0.290	8.446	0.000
z	0.000	0.000	12.396

<r²>	265.599
(<r²>)^1/2	16.297

All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for CHBr₂F (dibromofluoromethane)