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	hartrees
Energy at 0K	-5647.178354
Energy at 298.15K	-5647.185362
HF Energy	-5647.178354
Nuclear repulsion energy	573.471445

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3183	3082	2.46
2	A'	1204	1166	21.75
3	A'	718	695	139.88
4	A'	562	544	9.46
5	A'	273	265	0.09
6	A'	160	155	0.00
7	A"	1158	1121	40.33
8	A"	636	616	138.08
9	A"	193	187	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.230	0.597	0.000
H2	-1.160	1.148	0.000
Cl3	1.098	1.763	0.000
Br4	-0.230	-0.496	1.611
Br5	-0.230	-0.496	-1.611

	C1	H2	Cl3	Br4	Br5
C1		1.0807	1.7670	1.9470	1.9470
H2	1.0807		2.3405	2.4823	2.4823
Cl3	1.7670	2.3405		3.0759	3.0759
Br4	1.9470	2.4823	3.0759		3.2222
Br5	1.9470	2.4823	3.0759	3.2222

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Cl3	108.122	H2	C1	Br4	106.610
H2	C1	Br5	106.610	Cl3	C1	Br4	111.739
Cl3	C1	Br5	111.739	Br4	C1	Br5	111.683

All results from a given calculation for CHClBr₂ (Methane, dibromochloro-)

using model chemistry: TPSSh/cc-pVTZ

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	-0.064
2	H	0.154
3	Cl	-0.055
4	Br	-0.017
5	Br	-0.017

	x	y	z	Total
	-0.860	0.516	0.000	1.003
CHELPG
AIM
ESP

	x	y	z
x	7.112	1.549	0.000
y	1.549	8.979	0.000
z	0.000	0.000	11.104

<r²>	313.777
(<r²>)^1/2	17.714

All results from a given calculation for CHClBr2 (Methane, dibromochloro-)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for CHClBr₂ (Methane, dibromochloro-)