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	hartrees
Energy at 0K	-3992.811572
Energy at 298.15K	-3992.814892
HF Energy	-3992.811572
Nuclear repulsion energy	617.730663

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	760	760	135.64
2	A₁	442	442	0.22
3	A₁	255	255	0.10
4	E	818	818	131.34
4	E	817	817	132.16
5	E	303	303	0.07
5	E	303	303	0.06
6	E	197	197	0.02
6	E	197	197	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.413
Br2	0.000	0.000	1.531
Cl3	0.000	1.674	-1.002
Cl4	1.449	-0.837	-1.002
Cl5	-1.449	-0.837	-1.002

	C1	Br2	Cl3	Cl4	Cl5
C1		1.9444	1.7744	1.7744	1.7744
Br2	1.9444		3.0367	3.0367	3.0367
Cl3	1.7744	3.0367		2.8989	2.8989
Cl4	1.7744	3.0367	2.8989		2.8989
Cl5	1.7744	3.0367	2.8989	2.8989

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	109.398	Br2	C1	Cl4	109.398
Br2	C1	Cl5	109.398	Cl3	C1	Cl4	109.544
Cl3	C1	Cl5	109.544	Cl4	C1	Cl5	109.544

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

using model chemistry: M06-2X/aug-cc-pVDZ

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	-1.523
2	Br	0.512
3	Cl	0.337
4	Cl	0.337
5	Cl	0.337

	x	y	z	Total
	0.000	0.000	0.079	0.079
CHELPG
AIM
ESP

	x	y	z
x	10.706	0.000	0.000
y	0.000	10.707	0.004
z	0.000	0.004	11.812

<r²>	315.115
(<r²>)^1/2	17.751

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

using model chemistry: M06-2X/aug-cc-pVDZ

States and conformations

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