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	hartrees
Energy at 0K	-3632.622156
Energy at 298.15K	-3632.625691
HF Energy	-3632.622156
Nuclear repulsion energy	521.714560

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'	1074	1074	180.10	1.72	0.67	0.80
2	A'	754	754	259.25	7.58	0.60	0.75
3	A'	494	494	1.66	10.03	0.01	0.03
4	A'	331	331	0.35	2.88	0.71	0.83
5	A'	297	297	0.59	6.71	0.21	0.34
6	A'	213	213	0.20	3.41	0.57	0.73
7	A"	796	796	238.46	3.07	0.75	0.86
8	A"	387	387	0.34	3.02	0.75	0.86
9	A"	199	199	0.04	2.58	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.539	0.131	0.000
Br2	-1.415	0.329	0.000
F3	1.077	1.358	0.000
Cl4	1.077	-0.721	1.459
Cl5	1.077	-0.721	-1.459

	C1	Br2	F3	Cl4	Cl5
C1		1.9638	1.3399	1.7734	1.7734
Br2	1.9638		2.6957	3.0727	3.0727
F3	1.3399	2.6957		2.5403	2.5403
Cl4	1.7734	3.0727	2.5403		2.9184
Cl5	1.7734	3.0727	2.5403	2.9184

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	F3	107.868	Br2	C1	Cl4	110.508
Br2	C1	Cl5	110.508	F3	C1	Cl4	108.563
F3	C1	Cl5	108.563	Cl4	C1	Cl5	110.743

All results from a given calculation for CBrCl₂F (bromodichlorofluoromethane)

using model chemistry: B3LYPultrafine/Def2TZVPP

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	0.219
2	Br	-0.027
3	F	-0.125
4	Cl	-0.034
5	Cl	-0.034

	x	y	z	Total
	-0.141	-0.375	0.000	0.400
CHELPG
AIM
ESP

	x	y	z
x	9.582	-1.144	0.000
y	-1.144	6.964	0.000
z	0.000	0.000	8.893

<r²>	265.420
(<r²>)^1/2	16.292

All results from a given calculation for CBrCl2F (bromodichlorofluoromethane)

using model chemistry: B3LYPultrafine/Def2TZVPP

States and conformations

All results from a given calculation for CBrCl₂F (bromodichlorofluoromethane)