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	hartrees
Energy at 0K	-3632.431375
Energy at 298.15K	-3632.434895
HF Energy	-3632.431375
Nuclear repulsion energy	521.093705

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'	1054	1019	170.19	2.93	0.57	0.73
2	A'	755	731	259.21	7.41	0.67	0.80
3	A'	491	475	1.54	14.69	0.01	0.02
4	A'	326	316	0.23	2.32	0.67	0.80
5	A'	294	285	0.45	6.70	0.16	0.28
6	A'	210	203	0.15	2.69	0.54	0.70
7	A"	795	769	239.63	4.18	0.75	0.86
8	A"	380	367	0.14	2.49	0.75	0.86
9	A"	197	190	0.04	2.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.533	0.134	0.000
Br2	-1.414	0.324	0.000
F3	1.076	1.371	0.000
Cl4	1.076	-0.720	1.464
Cl5	1.076	-0.720	-1.464

	C1	Br2	F3	Cl4	Cl5
C1		1.9554	1.3513	1.7795	1.7795
Br2	1.9554		2.7008	3.0712	3.0712
F3	1.3513	2.7008		2.5522	2.5522
Cl4	1.7795	3.0712	2.5522		2.9271
Cl5	1.7795	3.0712	2.5522	2.9271

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	F3	108.128	Br2	C1	Cl4	110.543
Br2	C1	Cl5	110.543	F3	C1	Cl4	108.440
F3	C1	Cl5	108.440	Cl4	C1	Cl5	110.660

All results from a given calculation for CBrCl₂F (bromodichlorofluoromethane)

using model chemistry: TPSSh/aug-cc-pVDZ

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	-0.383
2	Br	0.409
3	F	-0.259
4	Cl	0.117
5	Cl	0.117

	x	y	z	Total
	-0.215	-0.333	0.000	0.396
CHELPG
AIM
ESP

	x	y	z
x	10.628	-1.081	0.000
y	-1.081	8.120	0.000
z	0.000	0.000	9.969

<r²>	265.795
(<r²>)^1/2	16.303

All results from a given calculation for CBrCl2F (bromodichlorofluoromethane)

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

All results from a given calculation for CBrCl₂F (bromodichlorofluoromethane)