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	hartrees
Energy at 0K	-8221.002101
Energy at 298.15K	-8221.010672
HF Energy	-8221.002101
Nuclear repulsion energy	1128.428101

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	782	747	110.29
2	A₁	342	326	0.08
3	A₁	221	211	0.12
4	E	711	679	107.49
4	E	711	679	106.63
5	E	221	211	0.07
5	E	221	211	0.07
6	E	146	140	0.00
6	E	146	140	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.296
Cl2	0.000	0.000	2.059
Br3	0.000	1.829	-0.350
Br4	1.584	-0.915	-0.350
Br5	-1.584	-0.915	-0.350

	C1	Cl2	Br3	Br4	Br5
C1		1.7630	1.9402	1.9402	1.9402
Cl2	1.7630		3.0250	3.0250	3.0250
Br3	1.9402	3.0250		3.1687	3.1687
Br4	1.9402	3.0250	3.1687		3.1687
Br5	1.9402	3.0250	3.1687	3.1687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	Br3	109.450	Cl2	C1	Br4	109.450
Cl2	C1	Br5	109.450	Br3	C1	Br4	109.492
Br3	C1	Br5	109.492	Br4	C1	Br5	109.492

All results from a given calculation for CBr₃Cl (tribromochloromethane)

using model chemistry: M06-2X/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	-0.111
2	Cl	0.016
3	Br	0.032
4	Br	0.032
5	Br	0.032

	x	y	z	Total
	0.000	0.000	-0.111	0.111
CHELPG
AIM
ESP

	x	y	z
x	12.027	0.000	0.000
y	0.000	12.033	0.001
z	0.000	0.001	10.720

<r²>	481.680
(<r²>)^1/2	21.947

All results from a given calculation for CBr3Cl (tribromochloromethane)

using model chemistry: M06-2X/cc-pVTZ

States and conformations

All results from a given calculation for CBr₃Cl (tribromochloromethane)