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	hartrees
Energy at 0K	-8213.888994
Energy at 298.15K	-8213.897249
HF Energy	-8213.888994
Nuclear repulsion energy	1116.517576

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	642	638	133.79
2	A₁	312	310	0.01
3	A₁	205	204	0.50
4	E	607	604	127.13
4	E	607	604	126.94
5	E	205	204	0.41
5	E	205	204	0.41
6	E	137	136	0.03
6	E	137	136	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.295
Cl2	0.000	0.000	2.102
Br3	0.000	1.844	-0.357
Br4	1.597	-0.922	-0.357
Br5	-1.597	-0.922	-0.357

	C1	Cl2	Br3	Br4	Br5
C1		1.8072	1.9559	1.9559	1.9559
Cl2	1.8072		3.0739	3.0739	3.0739
Br3	1.9559	3.0739		3.1938	3.1938
Br4	1.9559	3.0739	3.1938		3.1938
Br5	1.9559	3.0739	3.1938	3.1938

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	Br3	109.482	Cl2	C1	Br4	109.482
Cl2	C1	Br5	109.482	Br3	C1	Br4	109.460
Br3	C1	Br5	109.460	Br4	C1	Br5	109.460

All results from a given calculation for CBr₃Cl (tribromochloromethane)

using model chemistry: BLYP/6-31G(2df,p)

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	-0.326
2	Cl	-0.043
3	Br	0.123
4	Br	0.123
5	Br	0.123

	x	y	z	Total
	0.000	0.000	-0.226	0.226
CHELPG
AIM
ESP

	x	y	z
x	12.875	0.000	0.000
y	0.000	12.872	0.001
z	0.000	0.001	11.739

<r²>	490.211
(<r²>)^1/2	22.141

All results from a given calculation for CBr3Cl (tribromochloromethane)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for CBr₃Cl (tribromochloromethane)