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	hartrees
Energy at 0K	-5745.529481
Energy at 298.15K
HF Energy	-5745.529481
Nuclear repulsion energy	733.269312

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'	1096	1054	157.40	3.81	0.43	0.60
2	A'	815	784	215.35	5.44	0.63	0.78
3	A'	473	455	0.63	11.26	0.02	0.03
4	A'	347	333	0.05	2.62	0.39	0.56
5	A'	273	263	0.39	6.35	0.12	0.22
6	A'	163	157	0.07	2.05	0.58	0.74
7	A"	761	732	225.23	7.53	0.75	0.86
8	A"	313	301	0.08	2.22	0.75	0.86
9	A"	199	191	0.07	1.78	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.132	0.510	0.000
F2	-1.254	1.247	0.000
Cl3	1.256	1.600	0.000
Br4	-0.132	-0.593	1.593
Br5	-0.132	-0.593	-1.593

	C1	F2	Cl3	Br4	Br5
C1		1.3417	1.7648	1.9375	1.9375
F2	1.3417		2.5343	2.6793	2.6793
Cl3	1.7648	2.5343		3.0452	3.0452
Br4	1.9375	2.6793	3.0452		3.1854
Br5	1.9375	2.6793	3.0452	3.1854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Cl3	108.568	F2	C1	Br4	108.210
F2	C1	Br5	108.210	Cl3	C1	Br4	110.591
Cl3	C1	Br5	110.591	Br4	C1	Br5	110.583

All results from a given calculation for CBr₂ClF (dibromochlorofluoromethane)

using model chemistry: PBE1PBE/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	-0.649
2	F	-0.275
3	Cl	0.094
4	Br	0.415
5	Br	0.415

	x	y	z	Total
	0.329	-0.305	0.000	0.448
CHELPG
AIM
ESP

	x	y	z
x	8.904	1.127	0.000
y	1.127	10.240	0.000
z	0.000	0.000	12.011

<r²>	340.225
(<r²>)^1/2	18.445

All results from a given calculation for CBr2ClF (dibromochlorofluoromethane)

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for CBr₂ClF (dibromochlorofluoromethane)