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	hartrees
Energy at 0K	-5745.316055
Energy at 298.15K
HF Energy	-5745.056148
Nuclear repulsion energy	727.664072

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'	1051	1051	153.82	4.33	0.46	0.63
2	A'	795	795	208.32	6.38	0.67	0.80
3	A'	461	461	0.44	11.78	0.02	0.03
4	A'	341	341	0.07	2.83	0.41	0.58
5	A'	269	269	0.44	7.20	0.12	0.22
6	A'	162	162	0.09	2.24	0.58	0.73
7	A"	746	746	217.55	8.56	0.75	0.86
8	A"	308	308	0.07	2.49	0.75	0.86
9	A"	197	197	0.09	1.95	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.132	0.510	0.000
F2	-1.266	1.249	0.000
Cl3	1.259	1.618	0.000
Br4	-0.132	-0.597	1.606
Br5	-0.132	-0.597	-1.606

	C1	F2	Cl3	Br4	Br5
C1		1.3545	1.7778	1.9509	1.9509
F2	1.3545		2.5518	2.6978	2.6978
Cl3	1.7778	2.5518		3.0693	3.0693
Br4	1.9509	2.6978	3.0693		3.2122
Br5	1.9509	2.6978	3.0693	3.2122

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Cl3	108.354	F2	C1	Br4	108.052
F2	C1	Br5	108.052	Cl3	C1	Br4	110.722
Cl3	C1	Br5	110.722	Br4	C1	Br5	110.828

All results from a given calculation for CBr₂ClF (dibromochlorofluoromethane)

using model chemistry: B2PLYP/aug-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	-0.556
2	F	-0.308
3	Cl	0.084
4	Br	0.390
5	Br	0.390

	x	y	z	Total
	0.378	-0.378	0.000	0.535
CHELPG
AIM
ESP

	x	y	z
x	8.948	1.141	-0.000
y	1.141	10.335	-0.002
z	-0.000	-0.002	12.130

<r²>	345.448
(<r²>)^1/2	18.586

All results from a given calculation for CBr2ClF (dibromochlorofluoromethane)

using model chemistry: B2PLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for CBr₂ClF (dibromochlorofluoromethane)