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	hartrees
Energy at 0K	-5746.475438
Energy at 298.15K
HF Energy	-5746.475438
Nuclear repulsion energy	724.862348

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'	1054	1023	160.51	4.36	0.43	0.60
2	A'	773	750	219.77	6.40	0.64	0.78
3	A'	455	442	0.55	11.89	0.02	0.04
4	A'	335	326	0.24	3.02	0.40	0.57
5	A'	263	255	0.52	7.85	0.12	0.21
6	A'	158	153	0.10	2.43	0.56	0.72
7	A"	721	699	231.21	8.62	0.75	0.86
8	A"	301	292	0.44	2.70	0.75	0.86
9	A"	193	187	0.13	2.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.133	0.515	0.000
F2	-1.263	1.251	0.000
Cl3	1.261	1.625	0.000
Br4	-0.133	-0.600	1.615
Br5	-0.133	-0.600	-1.615

	C1	F2	Cl3	Br4	Br5
C1		1.3491	1.7821	1.9618	1.9618
F2	1.3491		2.5525	2.7034	2.7034
Cl3	1.7821	2.5525		3.0820	3.0820
Br4	1.9618	2.7034	3.0820		3.2292
Br5	1.9618	2.7034	3.0820	3.2292

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Cl3	108.417	F2	C1	Br4	108.045
F2	C1	Br5	108.045	Cl3	C1	Br4	110.723
Cl3	C1	Br5	110.723	Br4	C1	Br5	110.779

All results from a given calculation for CBr₂ClF (dibromochlorofluoromethane)

using model chemistry: B3LYP/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	-0.491
2	F	-0.281
3	Cl	0.081
4	Br	0.346
5	Br	0.346

	x	y	z	Total
	0.344	-0.321	0.000	0.470
CHELPG
AIM
ESP

	x	y	z
x	9.067	1.187	0.000
y	1.187	10.510	0.000
z	0.000	0.000	12.400

<r²>	347.891
(<r²>)^1/2	18.652

All results from a given calculation for CBr2ClF (dibromochlorofluoromethane)

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for CBr₂ClF (dibromochlorofluoromethane)