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	hartrees
Energy at 0K	-5740.307597
Energy at 298.15K
HF Energy	-5740.063901
Nuclear repulsion energy	729.587240

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'	1129	1071	166.29	1.85	0.57	0.72
2	A'	809	768	237.61	3.65	0.66	0.79
3	A'	464	440	1.64	8.14	0.03	0.06
4	A'	340	323	0.07	3.26	0.50	0.67
5	A'	269	255	0.18	7.40	0.20	0.33
6	A'	167	158	0.03	2.79	0.62	0.77
7	A"	745	706	242.19	4.29	0.75	0.86
8	A"	306	291	0.16	3.08	0.75	0.86
9	A"	200	190	0.04	2.93	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.132	0.521	0.000
F2	-1.260	1.248	0.000
Cl3	1.256	1.618	0.000
Br4	-0.132	-0.598	1.599
Br5	-0.132	-0.598	-1.599

	C1	F2	Cl3	Br4	Br5
C1		1.3425	1.7686	1.9519	1.9519
F2	1.3425		2.5432	2.6906	2.6906
Cl3	1.7686	2.5432		3.0649	3.0649
Br4	1.9519	2.6906	3.0649		3.1979
Br5	1.9519	2.6906	3.0649	3.1979

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Cl3	108.897	F2	C1	Br4	108.090
F2	C1	Br5	108.090	Cl3	C1	Br4	110.835
Cl3	C1	Br5	110.835	Br4	C1	Br5	110.003

All results from a given calculation for CBr₂ClF (dibromochlorofluoromethane)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

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	0.179
2	F	-0.221
3	Cl	0.074
4	Br	-0.016
5	Br	-0.016

	x	y	z	Total
	0.223	-0.254	0.000	0.338
CHELPG
AIM
ESP

	x	y	z
x	6.522	1.254	-0.000
y	1.254	7.877	-0.002
z	-0.000	-0.002	9.559

<r²>	343.051
(<r²>)^1/2	18.522

All results from a given calculation for CBr2ClF (dibromochlorofluoromethane)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

All results from a given calculation for CBr₂ClF (dibromochlorofluoromethane)