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	hartrees
Energy at 0K	-8219.296103
Energy at 298.15K	-8219.304439
HF Energy	-8219.296103
Nuclear repulsion energy	1114.549381

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	697	692	137.94
2	A₁	323	321	0.04
3	A₁	204	203	0.45
4	E	624	620	138.07
4	E	624	620	138.06
5	E	209	208	0.67
5	E	209	208	0.67
6	E	136	135	0.03
6	E	136	135	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.304
Cl2	0.000	0.000	2.087
Br3	0.000	1.851	-0.355
Br4	1.603	-0.926	-0.355
Br5	-1.603	-0.926	-0.355

	C1	Cl2	Br3	Br4	Br5
C1		1.7831	1.9653	1.9653	1.9653
Cl2	1.7831		3.0650	3.0650	3.0650
Br3	1.9653	3.0650		3.2066	3.2066
Br4	1.9653	3.0650	3.2066		3.2066
Br5	1.9653	3.0650	3.2066	3.2066

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	Br3	109.609	Cl2	C1	Br4	109.609
Cl2	C1	Br5	109.609	Br3	C1	Br4	109.333
Br3	C1	Br5	109.333	Br4	C1	Br5	109.333

All results from a given calculation for CBr₃Cl (tribromochloromethane)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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	-1.393
2	Cl	0.207
3	Br	0.395
4	Br	0.395
5	Br	0.395

	x	y	z	Total
	0.000	0.000	-0.050	0.050
CHELPG
AIM
ESP

<r²>	492.545
(<r²>)^1/2	22.193

All results from a given calculation for CBr3Cl (tribromochloromethane)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for CBr₃Cl (tribromochloromethane)