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	hartrees
Energy at 0K	-8222.010861
Energy at 298.15K	-8222.019335
HF Energy	-8222.010861
Nuclear repulsion energy	1132.391360

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	753	722	113.87
2	A₁	336	322	0.03
3	A₁	210	202	0.16
4	E	684	655	109.23
4	E	684	655	108.80
5	E	216	207	0.12
5	E	216	207	0.12
6	E	139	133	0.01
6	E	139	133	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.298
Cl2	0.000	0.000	2.054
Br3	0.000	1.822	-0.350
Br4	1.578	-0.911	-0.350
Br5	-1.578	-0.911	-0.350

	C1	Cl2	Br3	Br4	Br5
C1		1.7562	1.9340	1.9340	1.9340
Cl2	1.7562		3.0165	3.0165	3.0165
Br3	1.9340	3.0165		3.1563	3.1563
Br4	1.9340	3.0165	3.1563		3.1563
Br5	1.9340	3.0165	3.1563	3.1563

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	Br3	109.565	Cl2	C1	Br4	109.565
Cl2	C1	Br5	109.565	Br3	C1	Br4	109.377
Br3	C1	Br5	109.377	Br4	C1	Br5	109.377

All results from a given calculation for CBr₃Cl (tribromochloromethane)

using model chemistry: B1B95/aug-cc-pVTZ

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	-0.246
2	Cl	-0.069
3	Br	0.105
4	Br	0.105
5	Br	0.105

	x	y	z	Total
	0.000	0.000	-0.090	0.090
CHELPG
AIM
ESP

	x	y	z
x	14.023	0.000	0.000
y	0.000	14.028	-0.001
z	0.000	-0.001	12.753

<r²>	478.191
(<r²>)^1/2	21.868

All results from a given calculation for CBr3Cl (tribromochloromethane)

using model chemistry: B1B95/aug-cc-pVTZ

States and conformations

All results from a given calculation for CBr₃Cl (tribromochloromethane)