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	hartrees
Energy at 0K	-8219.593915
Energy at 298.15K	-8219.602443
HF Energy	-8219.593915
Nuclear repulsion energy	1127.809834

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	763	734	117.87
2	A₁	341	328	0.03
3	A₁	216	208	0.22
4	E	688	662	114.36
4	E	688	662	114.26
5	E	221	212	0.20
5	E	221	212	0.20
6	E	144	138	0.02
6	E	144	138	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.298
Cl2	0.000	0.000	2.065
Br3	0.000	1.829	-0.351
Br4	1.584	-0.915	-0.351
Br5	-1.584	-0.915	-0.351

	C1	Cl2	Br3	Br4	Br5
C1		1.7663	1.9412	1.9412	1.9412
Cl2	1.7663		3.0305	3.0305	3.0305
Br3	1.9412	3.0305		3.1683	3.1683
Br4	1.9412	3.0305	3.1683		3.1683
Br5	1.9412	3.0305	3.1683	3.1683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	Br3	109.557	Cl2	C1	Br4	109.557
Cl2	C1	Br5	109.557	Br3	C1	Br4	109.385
Br3	C1	Br5	109.385	Br4	C1	Br5	109.385

All results from a given calculation for CBr₃Cl (tribromochloromethane)

using model chemistry: PBE1PBE/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	-1.619
2	Cl	0.225
3	Br	0.465
4	Br	0.465
5	Br	0.465

	x	y	z	Total
	0.000	0.000	-0.082	0.082
CHELPG
AIM
ESP

<r²>	481.917
(<r²>)^1/2	21.953

All results from a given calculation for CBr3Cl (tribromochloromethane)

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for CBr₃Cl (tribromochloromethane)