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	hartrees
Energy at 0K	-3613.988623
Energy at 298.15K	-3613.991848
HF Energy	-3613.988623
Nuclear repulsion energy	503.749160

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'	1126	1116	171.16	0.74	0.29	0.44
2	A'	717	711	321.66	2.28	0.19	0.31
3	A'	417	414	8.52	12.96	0.02	0.03
4	A'	304	301	0.50	6.31	0.67	0.81
5	A'	268	266	0.09	10.52	0.32	0.48
6	A'	194	192	0.22	6.61	0.70	0.82
7	A"	666	660	308.06	2.43	0.75	0.86
8	A"	331	328	2.49	7.43	0.75	0.86
9	A"	182	181	0.00	6.50	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.518	0.186	0.000
Br2	-1.450	0.343	0.000
F3	1.108	1.417	0.000
Cl4	1.108	-0.761	1.524
Cl5	1.108	-0.761	-1.524

	C1	Br2	F3	Cl4	Cl5
C1		1.9746	1.3649	1.8893	1.8893
Br2	1.9746		2.7748	3.1765	3.1765
F3	1.3649	2.7748		2.6582	2.6582
Cl4	1.8893	3.1765	2.6582		3.0489
Cl5	1.8893	3.1765	2.6582	3.0489

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	F3	111.068	Br2	C1	Cl4	110.571
Br2	C1	Cl5	110.571	F3	C1	Cl4	108.468
F3	C1	Cl5	108.468	Cl4	C1	Cl5	107.587

All results from a given calculation for CBrCl₂F (bromodichlorofluoromethane)

using model chemistry: PBEPBE/3-21G

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	-0.311
2	Br	0.246
3	F	-0.157
4	Cl	0.111
5	Cl	0.111

	x	y	z	Total
	-1.014	0.490	0.000	1.126
CHELPG
AIM
ESP

	x	y	z
x	7.542	-1.516	0.000
y	-1.516	4.322	0.000
z	0.000	0.000	7.074

<r²>	282.940
(<r²>)^1/2	16.821

All results from a given calculation for CBrCl2F (bromodichlorofluoromethane)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for CBrCl₂F (bromodichlorofluoromethane)