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	hartrees
Energy at 0K	-3989.501613
Energy at 298.15K	-3989.504688
HF Energy	-3989.501613
Nuclear repulsion energy	616.558446

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	691	683	165.22
2	A₁	412	408	0.09
3	A₁	243	241	0.21
4	E	716	709	166.94
4	E	716	709	166.95
5	E	286	283	0.31
5	E	286	283	0.32
6	E	183	182	0.01
6	E	183	182	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.403
Br2	0.000	0.000	1.528
Cl3	0.000	1.683	-1.001
Cl4	1.457	-0.841	-1.001
Cl5	-1.457	-0.841	-1.001

	C1	Br2	Cl3	Cl4	Cl5
C1		1.9315	1.7857	1.7857	1.7857
Br2	1.9315		3.0380	3.0380	3.0380
Cl3	1.7857	3.0380		2.9144	2.9144
Cl4	1.7857	3.0380	2.9144		2.9144
Cl5	1.7857	3.0380	2.9144	2.9144

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	109.567	Br2	C1	Cl4	109.567
Br2	C1	Cl5	109.567	Cl3	C1	Cl4	109.376
Cl3	C1	Cl5	109.376	Cl4	C1	Cl5	109.375

All results from a given calculation for CBrCl₃ (Methane, bromotrichloro-)

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.072
2	Br	0.122
3	Cl	-0.017
4	Cl	-0.017
5	Cl	-0.017

	x	y	z	Total
	0.000	0.000	0.228	0.228
CHELPG
AIM
ESP

	x	y	z
x	9.700	0.000	0.000
y	0.000	9.700	-0.000
z	0.000	-0.000	10.674

<r²>	315.473
(<r²>)^1/2	17.762

All results from a given calculation for CBrCl3 (Methane, bromotrichloro-)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

All results from a given calculation for CBrCl₃ (Methane, bromotrichloro-)