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	hartrees
Energy at 0K	-3073.030314
Energy at 298.15K	-3073.035511
HF Energy	-3073.030314
Nuclear repulsion energy	216.916396

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3048	3048	2.81
2	A'	1398	1398	0.19
3	A'	1201	1201	41.70
4	A'	710	710	99.04
5	A'	582	582	43.32
6	A'	219	219	0.16
7	A"	3129	3129	1.15
8	A"	1108	1108	0.00
9	A"	828	828	2.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.028	0.000
Br2	0.840	-0.735	0.000
Cl3	-1.770	0.971	0.000
H4	0.333	1.537	0.906
H5	0.333	1.537	-0.906

	C1	Br2	Cl3	H4	H5
C1		1.9536	1.7705	1.0910	1.0910
Br2	1.9536		3.1181	2.4980	2.4980
Cl3	1.7705	3.1181		2.3587	2.3587
H4	1.0910	2.4980	2.3587		1.8117
H5	1.0910	2.4980	2.3587	1.8117

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.619	Br2	C1	H4	106.816
Br2	C1	H5	106.816	Cl3	C1	H4	108.699
Cl3	C1	H5	108.699	H4	C1	H5	112.253

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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

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	-0.196
2	Br	-0.039
3	Cl	-0.152
4	H	0.194
5	H	0.194

	x	y	z	Total
	0.732	1.325	0.000	1.513
CHELPG
AIM
ESP

	x	y	z
x	8.918	-1.599	0.000
y	-1.599	7.888	0.000
z	0.000	0.000	6.098

<r²>	149.208
(<r²>)^1/2	12.215

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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

States and conformations

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