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	hartrees
Energy at 0K	-3073.676820
Energy at 298.15K	-3073.682046
HF Energy	-3073.676820
Nuclear repulsion energy	217.385383

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3123	3015	3.10
2	A'	1454	1403	0.01
3	A'	1243	1199	51.96
4	A'	715	691	102.39
5	A'	594	573	42.87
6	A'	219	212	0.21
7	A"	3208	3097	0.96
8	A"	1141	1102	0.00
9	A"	853	823	2.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.027	0.000
Br2	0.843	-0.727	0.000
Cl3	-1.774	0.954	0.000
H4	0.322	1.533	0.901
H5	0.322	1.533	-0.901

	C1	Br2	Cl3	H4	H5
C1		1.9466	1.7757	1.0826	1.0826
Br2	1.9466		3.1108	2.4886	2.4886
Cl3	1.7757	3.1108		2.3544	2.3544
H4	1.0826	2.4886	2.3544		1.8024
H5	1.0826	2.4886	2.3544	1.8024

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.304	Br2	C1	H4	106.994
Br2	C1	H5	106.994	Cl3	C1	H4	108.466
Cl3	C1	H5	108.466	H4	C1	H5	112.700

All results from a given calculation for CH₂BrCl (Methane, bromochloro-)

using model chemistry: TPSSh/aug-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	-0.110
2	Br	-0.031
3	Cl	-0.208
4	H	0.174
5	H	0.174

	x	y	z	Total
	0.802	1.379	0.000	1.595
CHELPG
AIM
ESP

	x	y	z
x	8.848	-1.508	0.000
y	-1.508	7.815	0.000
z	0.000	0.000	6.099

<r²>	148.501
(<r²>)^1/2	12.186

All results from a given calculation for CH2BrCl (Methane, bromochloro-)

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂BrCl (Methane, bromochloro-)