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	hartrees
Energy at 0K	-3631.758688
Energy at 298.15K	-3631.762352
HF Energy	-3631.758688
Nuclear repulsion energy	525.193689

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'	1130	1084	212.49	0.55	0.69	0.82
2	A'	797	765	304.84	4.60	0.66	0.80
3	A'	512	492	2.52	8.26	0.01	0.03
4	A'	344	330	0.16	4.45	0.70	0.82
5	A'	310	298	0.39	7.16	0.28	0.43
6	A'	223	214	0.22	4.53	0.62	0.77
7	A"	837	803	295.95	2.00	0.75	0.86
8	A"	403	387	0.15	4.03	0.75	0.86
9	A"	208	199	0.04	3.97	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.530	0.127	0.000
Br2	-1.404	0.330	0.000
F3	1.069	1.344	0.000
Cl4	1.069	-0.718	1.453
Cl5	1.069	-0.718	-1.453

	C1	Br2	F3	Cl4	Cl5
C1		1.9445	1.3308	1.7653	1.7653
Br2	1.9445		2.6724	3.0533	3.0533
F3	1.3308	2.6724		2.5230	2.5230
Cl4	1.7653	3.0533	2.5230		2.9061
Cl5	1.7653	3.0533	2.5230	2.9061

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	F3	107.887	Br2	C1	Cl4	110.691
Br2	C1	Cl5	110.691	F3	C1	Cl4	108.336
F3	C1	Cl5	108.336	Cl4	C1	Cl5	110.793

All results from a given calculation for CBrCl₂F (bromodichlorofluoromethane)

using model chemistry: PBE1PBE/6-311G**

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	-0.080
2	Br	0.096
3	F	-0.138
4	Cl	0.061
5	Cl	0.061

	x	y	z	Total
	-0.343	-0.340	0.000	0.482
CHELPG
AIM
ESP

	x	y	z
x	7.931	-1.279	0.000
y	-1.279	5.204	0.000
z	0.000	0.000	7.530

<r²>	262.687
(<r²>)^1/2	16.208

All results from a given calculation for CBrCl2F (bromodichlorofluoromethane)

using model chemistry: PBE1PBE/6-311G**

States and conformations

All results from a given calculation for CBrCl₂F (bromodichlorofluoromethane)