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	hartrees
Energy at 0K	-8220.892050
Energy at 298.15K	-8220.900500
HF Energy	-8220.892050
Nuclear repulsion energy	1126.221878

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	738	709	127.64
2	A₁	332	319	0.05
3	A₁	211	202	0.23
4	E	665	640	124.11
4	E	665	640	124.08
5	E	216	208	0.25
5	E	216	208	0.25
6	E	140	135	0.01
6	E	140	135	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.301
Cl2	0.000	0.000	2.064
Br3	0.000	1.833	-0.351
Br4	1.587	-0.916	-0.351
Br5	-1.587	-0.916	-0.351

	C1	Cl2	Br3	Br4	Br5
C1		1.7630	1.9453	1.9453	1.9453
Cl2	1.7630		3.0319	3.0319	3.0319
Br3	1.9453	3.0319		3.1741	3.1741
Br4	1.9453	3.0319	3.1741		3.1741
Br5	1.9453	3.0319	3.1741	3.1741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	Br3	109.595	Cl2	C1	Br4	109.595
Cl2	C1	Br5	109.595	Br3	C1	Br4	109.347
Br3	C1	Br5	109.347	Br4	C1	Br5	109.347

All results from a given calculation for CBr₃Cl (tribromochloromethane)

using model chemistry: B3PW91/cc-pVTZ

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	-0.158
2	Cl	0.002
3	Br	0.052
4	Br	0.052
5	Br	0.052

	x	y	z	Total
	0.000	0.000	-0.063	0.063
CHELPG
AIM
ESP

	x	y	z
x	12.251	0.000	0.000
y	0.000	12.250	0.001
z	0.000	0.001	10.882

<r²>	482.957
(<r²>)^1/2	21.976

All results from a given calculation for CBr3Cl (tribromochloromethane)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for CBr₃Cl (tribromochloromethane)