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	hartrees
Energy at 0K	-3974.155216
Energy at 298.15K	-3974.158072
HF Energy	-3974.155216
Nuclear repulsion energy	602.850461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	647	643	184.91
2	A₁	379	377	0.46
3	A₁	233	231	0.09
4	E	621	617	192.93
4	E	621	617	192.89
5	E	273	271	0.87
5	E	273	271	0.87
6	E	179	178	0.03
6	E	179	178	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.412
Br2	0.000	0.000	1.561
Cl3	0.000	1.723	-1.022
Cl4	1.492	-0.862	-1.022
Cl5	-1.492	-0.862	-1.022

	C1	Br2	Cl3	Cl4	Cl5
C1		1.9730	1.8279	1.8279	1.8279
Br2	1.9730		3.1050	3.1050	3.1050
Cl3	1.8279	3.1050		2.9845	2.9845
Cl4	1.8279	3.1050	2.9845		2.9845
Cl5	1.8279	3.1050	2.9845	2.9845

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	109.495	Br2	C1	Cl4	109.495
Br2	C1	Cl5	109.495	Cl3	C1	Cl4	109.447
Cl3	C1	Cl5	109.447	Cl4	C1	Cl5	109.447

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

using model chemistry: BLYP/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	-0.400
2	Br	0.107
3	Cl	0.098
4	Cl	0.098
5	Cl	0.098

	x	y	z	Total
	0.000	0.000	0.614	0.614
CHELPG
AIM
ESP

<r²>	328.704
(<r²>)^1/2	18.130

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

using model chemistry: BLYP/3-21G*

States and conformations

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