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	hartrees
Energy at 0K	-3632.629638
Energy at 298.15K	-3632.632984
HF Energy	-3632.629638
Nuclear repulsion energy	514.155924

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'	994	991	169.91	2.86	0.54	0.70
2	A'	688	685	261.88	6.79	0.60	0.75
3	A'	463	461	1.56	15.57	0.01	0.02
4	A'	312	311	1.26	2.81	0.62	0.76
5	A'	277	276	1.36	8.41	0.14	0.25
6	A'	200	199	0.42	3.32	0.47	0.64
7	A"	721	718	240.36	3.53	0.75	0.86
8	A"	364	363	1.81	2.98	0.75	0.86
9	A"	188	187	0.10	2.18	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.546	0.133	0.000
Br2	-1.436	0.336	0.000
F3	1.093	1.374	0.000
Cl4	1.093	-0.733	1.482
Cl5	1.093	-0.733	-1.482

	C1	Br2	F3	Cl4	Cl5
C1		1.9921	1.3560	1.8009	1.8009
Br2	1.9921		2.7331	3.1194	3.1194
F3	1.3560	2.7331		2.5753	2.5753
Cl4	1.8009	3.1194	2.5753		2.9631
Cl5	1.8009	3.1194	2.5753	2.9631

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	F3	107.923	Br2	C1	Cl4	110.551
Br2	C1	Cl5	110.551	F3	C1	Cl4	108.506
F3	C1	Cl5	108.506	Cl4	C1	Cl5	110.713

All results from a given calculation for CBrCl₂F (bromodichlorofluoromethane)

using model chemistry: BLYP/aug-cc-pVTZ

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	0.379
2	Br	0.095
3	F	-0.310
4	Cl	-0.082
5	Cl	-0.082

	x	y	z	Total
	-0.189	-0.315	0.000	0.367
CHELPG
AIM
ESP

	x	y	z
x	11.514	-1.195	0.000
y	-1.195	8.824	0.000
z	0.000	0.000	10.826

<r²>	272.772
(<r²>)^1/2	16.516

All results from a given calculation for CBrCl2F (bromodichlorofluoromethane)

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for CBrCl₂F (bromodichlorofluoromethane)