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	hartrees
Energy at 0K	-3629.108926
Energy at 298.15K	-3629.112387
HF Energy	-3629.108926
Nuclear repulsion energy	520.124724

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'	1034	1022	203.73	1.36	0.74	0.85
2	A'	735	727	293.28	4.22	0.58	0.73
3	A'	480	475	2.68	12.01	0.01	0.03
4	A'	321	317	0.56	3.75	0.72	0.83
5	A'	289	286	0.40	6.79	0.21	0.34
6	A'	211	209	0.17	3.68	0.54	0.70
7	A"	771	762	273.03	2.83	0.75	0.86
8	A"	374	370	0.55	3.58	0.75	0.86
9	A"	201	199	0.07	2.81	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.537	0.144	0.000
Br2	-1.415	0.317	0.000
F3	1.077	1.387	0.000
Cl4	1.077	-0.719	1.466
Cl5	1.077	-0.719	-1.466

	C1	Br2	F3	Cl4	Cl5
C1		1.9594	1.3560	1.7840	1.7840
Br2	1.9594		2.7121	3.0707	3.0707
F3	1.3560	2.7121		2.5657	2.5657
Cl4	1.7840	3.0707	2.5657		2.9311
Cl5	1.7840	3.0707	2.5657	2.9311

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	F3	108.401	Br2	C1	Cl4	110.140
Br2	C1	Cl5	110.140	F3	C1	Cl4	108.824
F3	C1	Cl5	108.824	Cl4	C1	Cl5	110.464

All results from a given calculation for CBrCl₂F (bromodichlorofluoromethane)

using model chemistry: PBEPBEultrafine/6-31+G**

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	-0.286
2	Br	0.063
3	F	-0.076
4	Cl	0.150
5	Cl	0.150

	x	y	z	Total
	-0.276	-0.344	0.000	0.441
CHELPG
AIM
ESP

	x	y	z
x	9.768	-1.103	0.000
y	-1.103	7.307	0.000
z	0.000	0.000	9.179

<r²>	266.698
(<r²>)^1/2	16.331

All results from a given calculation for CBrCl2F (bromodichlorofluoromethane)

using model chemistry: PBEPBEultrafine/6-31+G**

States and conformations

All results from a given calculation for CBrCl₂F (bromodichlorofluoromethane)