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	hartrees
Energy at 0K	-3631.766186
Energy at 298.15K	-3631.769804
HF Energy	-3631.451919
Nuclear repulsion energy	524.392162

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'	1079	1079	160.27	3.31	0.49	0.65
2	A'	786	786	236.15	8.69	0.62	0.77
3	A'	506	506	1.26	13.50	0.01	0.02
4	A'	339	339	0.19	2.04	0.70	0.83
5	A'	306	306	0.35	6.41	0.15	0.27
6	A'	219	219	0.17	2.45	0.51	0.68
7	A"	828	828	220.68	3.78	0.75	0.86
8	A"	396	396	0.03	2.22	0.75	0.86
9	A"	205	205	0.06	1.73	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.533	0.130	0.000
Br2	-1.407	0.325	0.000
F3	1.071	1.356	0.000
Cl4	1.071	-0.717	1.452
Cl5	1.071	-0.717	-1.452

	C1	Br2	F3	Cl4	Cl5
C1		1.9501	1.3388	1.7644	1.7644
Br2	1.9501		2.6841	3.0554	3.0554
F3	1.3388	2.6841		2.5301	2.5301
Cl4	1.7644	3.0554	2.5301		2.9035
Cl5	1.7644	3.0554	2.5301	2.9035

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	F3	107.943	Br2	C1	Cl4	110.579
Br2	C1	Cl5	110.579	F3	C1	Cl4	108.458
F3	C1	Cl5	108.458	Cl4	C1	Cl5	110.729

All results from a given calculation for CBrCl₂F (bromodichlorofluoromethane)

using model chemistry: B2PLYP/6-311+G(3df,2p)

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	0.434
2	Br	0.056
3	F	-0.197
4	Cl	-0.146
5	Cl	-0.146

	x	y	z	Total
	-0.237	-0.397	0.000	0.462
CHELPG
AIM
ESP

	x	y	z
x	10.480	-1.055	-0.001
y	-1.055	8.084	0.000
z	-0.001	0.000	9.841

<r²>	263.271
(<r²>)^1/2	16.226

All results from a given calculation for CBrCl2F (bromodichlorofluoromethane)

using model chemistry: B2PLYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CBrCl₂F (bromodichlorofluoromethane)