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	hartrees
Energy at 0K	-5745.297916
Energy at 298.15K
HF Energy	-5745.297916
Nuclear repulsion energy	723.010357

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'	1083	1076	195.81	0.55	0.65	0.79
2	A'	745	741	267.67	1.17	0.64	0.78
3	A'	448	445	1.50	7.86	0.04	0.07
4	A'	328	326	1.05	3.64	0.58	0.73
5	A'	255	254	0.45	9.00	0.22	0.37
6	A'	154	153	0.07	4.08	0.64	0.78
7	A"	690	686	278.60	1.69	0.75	0.86
8	A"	292	290	2.08	3.29	0.75	0.86
9	A"	188	187	0.14	3.94	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.137	0.526	0.000
F2	-1.260	1.268	0.000
Cl3	1.279	1.616	0.000
Br4	-0.137	-0.601	1.617
Br5	-0.137	-0.601	-1.617

	C1	F2	Cl3	Br4	Br5
C1		1.3459	1.7870	1.9710	1.9710
F2	1.3459		2.5628	2.7146	2.7146
Cl3	1.7870	2.5628		3.0879	3.0879
Br4	1.9710	2.7146	3.0879		3.2336
Br5	1.9710	2.7146	3.0879	3.2336

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Cl3	108.964	F2	C1	Br4	108.379
F2	C1	Br5	108.379	Cl3	C1	Br4	110.412
Cl3	C1	Br5	110.412	Br4	C1	Br5	110.233

All results from a given calculation for CBr₂ClF (dibromochlorofluoromethane)

using model chemistry: PBEPBE/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	-0.086
2	F	-0.070
3	Cl	0.040
4	Br	0.058
5	Br	0.058

	x	y	z	Total
	0.150	-0.172	0.000	0.228
CHELPG
AIM
ESP

	x	y	z
x	6.162	1.380	0.000
y	1.380	7.731	0.000
z	0.000	0.000	9.718

<r²>	348.524
(<r²>)^1/2	18.669

All results from a given calculation for CBr2ClF (dibromochlorofluoromethane)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for CBr₂ClF (dibromochlorofluoromethane)