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	hartrees
Energy at 0K	-3990.122299
Energy at 298.15K	-3990.125454
HF Energy	-3990.122299
Nuclear repulsion energy	604.554336

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	738	738	161.04
2	A₁	409	409	0.32
3	A₁	249	249	0.13
4	E	755	755	157.35
4	E	754	754	158.04
5	E	291	291	0.35
5	E	291	291	0.35
6	E	190	190	0.00
6	E	190	190	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.408
Br2	0.000	0.000	1.551
Cl3	0.000	1.723	-1.016
Cl4	1.492	-0.862	-1.016
Cl5	-1.492	-0.862	-1.016

	C1	Br2	Cl3	Cl4	Cl5
C1		1.9588	1.8274	1.8274	1.8274
Br2	1.9588		3.0921	3.0921	3.0921
Cl3	1.8274	3.0921		2.9844	2.9844
Cl4	1.8274	3.0921	2.9844		2.9844
Cl5	1.8274	3.0921	2.9844	2.9844

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	109.459	Br2	C1	Cl4	109.459
Br2	C1	Cl5	109.459	Cl3	C1	Cl4	109.483
Cl3	C1	Cl5	109.483	Cl4	C1	Cl5	109.483

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

using model chemistry: M06-2X/6-31G

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	-0.788
2	Br	0.232
3	Cl	0.185
4	Cl	0.185
5	Cl	0.185

	x	y	z	Total
	0.000	0.000	0.462	0.462
CHELPG
AIM
ESP

	x	y	z
x	7.150	0.000	0.000
y	0.000	7.153	0.002
z	0.000	0.002	8.204

<r²>	328.098
(<r²>)^1/2	18.113

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

using model chemistry: M06-2X/6-31G

States and conformations

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