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	hartrees
Energy at 0K	-8219.293820
Energy at 298.15K	-8219.302130
HF Energy	-8219.293820
Nuclear repulsion energy	1117.914522

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	699	699	132.17
2	A₁	320	320	0.13
3	A₁	202	202	0.41
4	E	615	615	131.71
4	E	615	615	131.71
5	E	208	208	0.77
5	E	208	208	0.77
6	E	134	134	0.02
6	E	134	134	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.309
Cl2	0.000	0.000	2.073
Br3	0.000	1.848	-0.353
Br4	1.600	-0.924	-0.353
Br5	-1.600	-0.924	-0.353

	C1	Cl2	Br3	Br4	Br5
C1		1.7644	1.9625	1.9625	1.9625
Cl2	1.7644		3.0495	3.0495	3.0495
Br3	1.9625	3.0495		3.2001	3.2001
Br4	1.9625	3.0495	3.2001		3.2001
Br5	1.9625	3.0495	3.2001	3.2001

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	Br3	109.706	Cl2	C1	Br4	109.706
Cl2	C1	Br5	109.706	Br3	C1	Br4	109.235
Br3	C1	Br5	109.235	Br4	C1	Br5	109.235

All results from a given calculation for CBr₃Cl (tribromochloromethane)

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

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	-0.203
2	Cl	-0.155
3	Br	0.119
4	Br	0.119
5	Br	0.119

	x	y	z	Total
	0.000	0.000	-0.002	0.002
CHELPG
AIM
ESP

	x	y	z
x	14.720	0.000	0.000
y	0.000	14.721	0.001
z	0.000	0.001	13.293

<r²>	489.882
(<r²>)^1/2	22.133

All results from a given calculation for CBr3Cl (tribromochloromethane)

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CBr₃Cl (tribromochloromethane)