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	hartrees
Energy at 0K	-3592.459953
Energy at 298.15K	-3592.463166
HF Energy	-3592.459953
Nuclear repulsion energy	504.585090

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'	1295	1295	142.11	0.72	0.71	0.83
2	A'	826	826	246.75	3.55	0.27	0.42
3	A'	491	491	10.83	9.86	0.01	0.02
4	A'	332	332	0.49	3.59	0.73	0.85
5	A'	281	281	1.76	6.36	0.33	0.49
6	A'	196	196	1.23	3.83	0.73	0.84
7	A"	798	798	234.20	4.74	0.75	0.86
8	A"	363	363	0.14	4.57	0.75	0.86
9	A"	187	187	0.19	3.90	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.507	0.196	0.000
Br2	-1.446	0.337	0.000
F3	1.106	1.420	0.000
Cl4	1.106	-0.757	1.526
Cl5	1.106	-0.757	-1.526

	C1	Br2	F3	Cl4	Cl5
C1		1.9574	1.3626	1.8965	1.8965
Br2	1.9574		2.7720	3.1681	3.1681
F3	1.3626	2.7720		2.6587	2.6587
Cl4	1.8965	3.1681	2.6587		3.0519
Cl5	1.8965	3.1681	2.6587	3.0519

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	F3	111.972	Br2	C1	Cl4	110.565
Br2	C1	Cl5	110.565	F3	C1	Cl4	108.214
F3	C1	Cl5	108.214	Cl4	C1	Cl5	107.144

All results from a given calculation for CBrCl₂F (bromodichlorofluoromethane)

using model chemistry: TPSSh/STO-3G

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	0.131
2	Br	0.097
3	F	0.010
4	Cl	-0.119
5	Cl	-0.119

	x	y	z	Total
	-0.862	1.706	0.000	1.912
CHELPG
AIM
ESP

	x	y	z
x	4.450	-0.998	0.000
y	-0.998	2.306	0.000
z	0.000	0.000	4.080

<r²>	279.614
(<r²>)^1/2	16.722

All results from a given calculation for CBrCl2F (bromodichlorofluoromethane)

using model chemistry: TPSSh/STO-3G

States and conformations

All results from a given calculation for CBrCl₂F (bromodichlorofluoromethane)