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	hartrees
Energy at 0K	-3974.399031
Energy at 298.15K	-3974.402208
HF Energy	-3974.399031
Nuclear repulsion energy	616.264671

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	736	699	149.90
2	A₁	422	401	0.06
3	A₁	254	241	0.03
4	E	727	690	163.60
4	E	727	690	163.62
5	E	297	282	0.03
5	E	297	282	0.03
6	E	194	184	0.00
6	E	194	184	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.409
Br2	0.000	0.000	1.527
Cl3	0.000	1.685	-1.000
Cl4	1.459	-0.842	-1.000
Cl5	-1.459	-0.842	-1.000

	C1	Br2	Cl3	Cl4	Cl5
C1		1.9363	1.7856	1.7856	1.7856
Br2	1.9363		3.0374	3.0374	3.0374
Cl3	1.7856	3.0374		2.9184	2.9184
Cl4	1.7856	3.0374	2.9184		2.9184
Cl5	1.7856	3.0374	2.9184	2.9184

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	109.326	Br2	C1	Cl4	109.326
Br2	C1	Cl5	109.326	Cl3	C1	Cl4	109.616
Cl3	C1	Cl5	109.616	Cl4	C1	Cl5	109.616

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

using model chemistry: mPW1PW91/3-21G*

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	-0.489
2	Br	0.113
3	Cl	0.125
4	Cl	0.125
5	Cl	0.125

	x	y	z	Total
	0.000	0.000	0.527	0.527
CHELPG
AIM
ESP

	x	y	z
x	7.695	0.000	0.000
y	0.000	7.695	-0.000
z	0.000	-0.000	8.447

<r²>	316.170
(<r²>)^1/2	17.781

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

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