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	hartrees
Energy at 0K	-3073.579294
Energy at 298.15K	-3073.584517
HF Energy	-3073.579294
Nuclear repulsion energy	216.809209

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3121	3019	3.90
2	A'	1419	1373	0.01
3	A'	1221	1181	51.88
4	A'	717	694	104.94
5	A'	594	574	45.13
6	A'	222	214	0.21
7	A"	3217	3112	0.66
8	A"	1125	1088	0.00
9	A"	842	814	2.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.033	0.000
Br2	0.847	-0.725	0.000
Cl3	-1.782	0.946	0.000
H4	0.318	1.543	0.910
H5	0.318	1.543	-0.910

	C1	Br2	Cl3	H4	H5
C1		1.9518	1.7837	1.0909	1.0909
Br2	1.9518		3.1149	2.5007	2.5007
Cl3	1.7837	3.1149		2.3652	2.3652
H4	1.0909	2.5007	2.3652		1.8208
H5	1.0909	2.5007	2.3652	1.8208

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	112.921	Br2	C1	H4	107.125
Br2	C1	H5	107.125	Cl3	C1	H4	108.311
Cl3	C1	H5	108.311	H4	C1	H5	113.140

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

using model chemistry: TPSSh/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	-0.311
2	Br	0.248
3	Cl	-0.042
4	H	0.053
5	H	0.053

	x	y	z	Total
	0.819	1.415	0.000	1.635
CHELPG
AIM
ESP

	x	y	z
x	8.687	-1.538	0.000
y	-1.538	7.649	0.000
z	0.000	0.000	5.873

<r²>	149.023
(<r²>)^1/2	12.208

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

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

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