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	hartrees
Energy at 0K	-3629.680310
Energy at 298.15K	-3629.683645
HF Energy	-3629.680310
Nuclear repulsion energy	508.582197

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'	1050	1010	183.39	0.82	0.67	0.80
2	A'	719	692	304.99	2.81	0.57	0.73
3	A'	445	428	4.80	13.05	0.02	0.05
4	A'	311	299	0.22	7.05	0.66	0.80
5	A'	281	270	0.04	10.02	0.31	0.47
6	A'	202	194	0.00	6.64	0.68	0.81
7	A"	729	701	301.35	3.08	0.75	0.86
8	A"	356	342	0.00	6.85	0.75	0.86
9	A"	190	183	0.01	6.30	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.528	0.140	0.000
Br2	-1.437	0.333	0.000
F3	1.096	1.405	0.000
Cl4	1.096	-0.739	1.517
Cl5	1.096	-0.739	-1.517

	C1	Br2	F3	Cl4	Cl5
C1		1.9743	1.3869	1.8432	1.8432
Br2	1.9743		2.7509	3.1411	3.1411
F3	1.3869	2.7509		2.6268	2.6268
Cl4	1.8432	3.1411	2.6268		3.0342
Cl5	1.8432	3.1411	2.6268	3.0342

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	F3	108.593	Br2	C1	Cl4	110.687
Br2	C1	Cl5	110.687	F3	C1	Cl4	107.989
F3	C1	Cl5	107.989	Cl4	C1	Cl5	110.789

All results from a given calculation for CBrCl₂F (bromodichlorofluoromethane)

using model chemistry: TPSSh/6-31G

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	-0.318
2	Br	0.211
3	F	-0.213
4	Cl	0.160
5	Cl	0.160

	x	y	z	Total
	-0.696	-0.299	0.000	0.758
CHELPG
AIM
ESP

	x	y	z
x	7.627	-1.375	0.000
y	-1.375	4.439	0.000
z	0.000	0.000	7.100

<r²>	277.934
(<r²>)^1/2	16.671

All results from a given calculation for CBrCl2F (bromodichlorofluoromethane)

using model chemistry: TPSSh/6-31G

States and conformations

All results from a given calculation for CBrCl₂F (bromodichlorofluoromethane)