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	hartrees
Energy at 0K	-3992.927482
Energy at 298.15K	-3992.930593
HF Energy	-3992.927482
Nuclear repulsion energy	610.539820

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	731	706	177.24
2	A'	680	657	186.44
3	A'	410	396	0.34
4	A'	292	281	0.32
5	A'	240	232	0.68
6	A'	187	181	0.01
7	A"	731	705	177.31
8	A"	292	282	0.31
9	A"	187	181	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.422	-0.000	0.000
Br2	-1.552	-0.000	0.000
Cl3	1.015	1.691	0.000
Cl4	1.015	-0.846	1.465
Cl5	1.015	-0.846	-1.465

	C1	Br2	Cl3	Cl4	Cl5
C1		1.9737	1.7923	1.7923	1.7923
Br2	1.9737		3.0743	3.0743	3.0743
Cl3	1.7923	3.0743		2.9290	2.9290
Cl4	1.7923	3.0743	2.9290		2.9291
Cl5	1.7923	3.0743	2.9290	2.9291

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	109.346	Br2	C1	Cl4	109.346
Br2	C1	Cl5	109.346	Cl3	C1	Cl4	109.595
Cl3	C1	Cl5	109.595	Cl4	C1	Cl5	109.600

All results from a given calculation for CBrCl₃ (Methane, bromotrichloro-)

using model chemistry: B3LYP/TZVP

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	-0.094
2	Br	0.020
3	Cl	0.025
4	Cl	0.025
5	Cl	0.025

	x	y	z	Total
	-0.148	0.000	0.000	0.148
CHELPG
AIM
ESP

<r²>	321.751
(<r²>)^1/2	17.937

All results from a given calculation for CBrCl3 (Methane, bromotrichloro-)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for CBrCl₃ (Methane, bromotrichloro-)