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	hartrees
Energy at 0K	-5745.507675
Energy at 298.15K
HF Energy	-5745.507675
Nuclear repulsion energy	732.241902

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'	1144	1100	201.30	0.87	0.64	0.78
2	A'	812	781	255.06	2.21	0.63	0.78
3	A'	473	455	1.34	7.47	0.03	0.05
4	A'	347	334	0.20	3.35	0.54	0.70
5	A'	271	261	0.22	7.85	0.23	0.38
6	A'	163	157	0.04	3.48	0.65	0.79
7	A"	757	728	263.91	3.36	0.75	0.86
8	A"	312	300	0.40	2.99	0.75	0.86
9	A"	199	191	0.05	3.43	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.134	0.515	0.000
F2	-1.248	1.248	0.000
Cl3	1.260	1.600	0.000
Br4	-0.134	-0.593	1.596
Br5	-0.134	-0.593	-1.596

	C1	F2	Cl3	Br4	Br5
C1		1.3334	1.7668	1.9433	1.9433
F2	1.3334		2.5324	2.6796	2.6796
Cl3	1.7668	2.5324		3.0500	3.0500
Br4	1.9433	2.6796	3.0500		3.1927
Br5	1.9433	2.6796	3.0500	3.1927

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Cl3	108.738	F2	C1	Br4	108.283
F2	C1	Br5	108.283	Cl3	C1	Br4	110.500
Cl3	C1	Br5	110.500	Br4	C1	Br5	110.464

All results from a given calculation for CBr₂ClF (dibromochlorofluoromethane)

using model chemistry: PBE1PBE/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	-0.060
2	F	-0.107
3	Cl	0.038
4	Br	0.065
5	Br	0.065

	x	y	z	Total
	0.240	-0.285	0.000	0.373
CHELPG
AIM
ESP

	x	y	z
x	5.922	1.289	0.000
y	1.289	7.393	0.000
z	0.000	0.000	9.241

<r²>	340.803
(<r²>)^1/2	18.461

All results from a given calculation for CBr2ClF (dibromochlorofluoromethane)

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

All results from a given calculation for CBr₂ClF (dibromochlorofluoromethane)