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	hartrees
Energy at 0K	-3972.571634
Energy at 298.15K	-3972.574546
HF Energy	-3972.571634
Nuclear repulsion energy	594.734407

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	703	697	229.06
2	A₁	372	369	0.12
3	A₁	234	232	0.19
4	E	658	652	221.34
4	E	658	652	221.37
5	E	270	268	0.08
5	E	270	268	0.08
6	E	176	174	0.03
6	E	176	174	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.376
Br2	0.000	0.000	1.582
Cl3	0.000	1.746	-1.042
Cl4	1.512	-0.873	-1.042
Cl5	-1.512	-0.873	-1.042

	C1	Br2	Cl3	Cl4	Cl5
C1		1.9585	1.8689	1.8689	1.8689
Br2	1.9585		3.1521	3.1521	3.1521
Cl3	1.8689	3.1521		3.0247	3.0247
Cl4	1.8689	3.1521	3.0247		3.0247
Cl5	1.8689	3.1521	3.0247	3.0247

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	110.866	Br2	C1	Cl4	110.866
Br2	C1	Cl5	110.866	Cl3	C1	Cl4	108.041
Cl3	C1	Cl5	108.041	Cl4	C1	Cl5	108.041

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

using model chemistry: PBEPBE/3-21G

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	-0.821
2	Br	0.304
3	Cl	0.172
4	Cl	0.172
5	Cl	0.172

	x	y	z	Total
	0.000	0.000	1.154	1.154
CHELPG
AIM
ESP

<r²>	337.901
(<r²>)^1/2	18.382

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

using model chemistry: PBEPBE/3-21G

States and conformations

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