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	hartrees
Energy at 0K	-8213.789946
Energy at 298.15K	-8213.798467
HF Energy	-8213.789946
Nuclear repulsion energy	1138.677844

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	736	708	117.08
2	A₁	341	328	0.00
3	A₁	220	211	0.16
4	E	696	669	107.59
4	E	696	669	107.58
5	E	221	212	0.04
5	E	221	212	0.04
6	E	146	140	0.01
6	E	146	140	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.288
Cl2	0.000	0.000	2.061
Br3	0.000	1.808	-0.350
Br4	1.566	-0.904	-0.350
Br5	-1.566	-0.904	-0.350

	C1	Cl2	Br3	Br4	Br5
C1		1.7733	1.9174	1.9174	1.9174
Cl2	1.7733		3.0141	3.0141	3.0141
Br3	1.9174	3.0141		3.1317	3.1317
Br4	1.9174	3.0141	3.1317		3.1317
Br5	1.9174	3.0141	3.1317	3.1317

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	Br3	109.445	Cl2	C1	Br4	109.445
Cl2	C1	Br5	109.445	Br3	C1	Br4	109.497
Br3	C1	Br5	109.497	Br4	C1	Br5	109.497

All results from a given calculation for CBr₃Cl (tribromochloromethane)

using model chemistry: B3PW91/6-31G(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	-0.443
2	Cl	-0.003
3	Br	0.149
4	Br	0.149
5	Br	0.149

	x	y	z	Total
	0.000	0.000	-0.220	0.220
CHELPG
AIM
ESP

	x	y	z
x	12.316	0.000	0.000
y	0.000	12.314	0.001
z	0.000	0.001	11.309

<r²>	472.795
(<r²>)^1/2	21.744

All results from a given calculation for CBr3Cl (tribromochloromethane)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for CBr₃Cl (tribromochloromethane)