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	hartrees
Energy at 0K	-3629.891341
Energy at 298.15K	-3629.894861
HF Energy	-3629.891341
Nuclear repulsion energy	521.533206

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'	1123	1077	189.93	0.92	0.75	0.86
2	A'	757	725	301.19	3.22	0.68	0.81
3	A'	491	470	3.43	9.98	0.02	0.03
4	A'	328	314	0.21	4.23	0.66	0.80
5	A'	295	282	0.44	7.07	0.24	0.39
6	A'	213	204	0.06	4.05	0.61	0.76
7	A"	799	766	286.00	2.27	0.75	0.86
8	A"	382	367	0.28	3.88	0.75	0.86
9	A"	200	192	0.01	3.31	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.537	0.133	0.000
Br2	-1.411	0.326	0.000
F3	1.074	1.363	0.000
Cl4	1.074	-0.719	1.467
Cl5	1.074	-0.719	-1.467

	C1	Br2	F3	Cl4	Cl5
C1		1.9573	1.3418	1.7796	1.7796
Br2	1.9573		2.6923	3.0689	3.0689
F3	1.3418	2.6923		2.5470	2.5470
Cl4	1.7796	3.0689	2.5470		2.9344
Cl5	1.7796	3.0689	2.5470	2.9344

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	F3	107.927	Br2	C1	Cl4	110.324
Br2	C1	Cl5	110.324	F3	C1	Cl4	108.556
F3	C1	Cl5	108.556	Cl4	C1	Cl5	111.063

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	0.043
2	Br	-0.003
3	F	-0.190
4	Cl	0.075
5	Cl	0.075

	x	y	z	Total
	-0.198	-0.128	0.000	0.236
CHELPG
AIM
ESP

	x	y	z
x	8.102	-1.171	0.000
y	-1.171	5.618	0.000
z	0.000	0.000	7.747

<r²>	265.141
(<r²>)^1/2	16.283

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)