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	hartrees
Energy at 0K	-5745.531048
Energy at 298.15K
HF Energy	-5745.531048
Nuclear repulsion energy	733.158954

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'	1094	1094	157.89	4.05	0.35	0.52
2	A'	814	814	214.08	5.19	0.61	0.75
3	A'	473	473	0.65	11.93	0.01	0.03
4	A'	346	346	0.05	2.65	0.37	0.54
5	A'	272	272	0.37	6.56	0.12	0.21
6	A'	162	162	0.07	1.91	0.56	0.72
7	A"	761	761	225.44	6.69	0.75	0.86
8	A"	312	312	0.08	2.17	0.75	0.86
9	A"	198	198	0.07	1.68	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.132	0.510	0.000
F2	-1.254	1.245	0.000
Cl3	1.254	1.602	0.000
Br4	-0.132	-0.593	1.593
Br5	-0.132	-0.593	-1.593

	C1	F2	Cl3	Br4	Br5
C1		1.3415	1.7651	1.9376	1.9376
F2	1.3415		2.5337	2.6787	2.6787
Cl3	1.7651	2.5337		3.0461	3.0461
Br4	1.9376	2.6787	3.0461		3.1866
Br5	1.9376	2.6787	3.0461	3.1866

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Cl3	108.524	F2	C1	Br4	108.175
F2	C1	Br5	108.175	Cl3	C1	Br4	110.620
Cl3	C1	Br5	110.620	Br4	C1	Br5	110.634

All results from a given calculation for CBr₂ClF (dibromochlorofluoromethane)

using model chemistry: PBE1PBE/daug-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	-0.374
2	F	-0.570
3	Cl	0.216
4	Br	0.364
5	Br	0.364

	x	y	z	Total
	0.312	-0.303	0.000	0.435
CHELPG
AIM
ESP

	x	y	z
x	9.242	1.132	0.000
y	1.132	10.550	0.000
z	0.000	0.000	12.299

<r²>	340.340
(<r²>)^1/2	18.448

All results from a given calculation for CBr2ClF (dibromochlorofluoromethane)

using model chemistry: PBE1PBE/daug-cc-pVDZ

States and conformations

All results from a given calculation for CBr₂ClF (dibromochlorofluoromethane)