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	hartrees
Energy at 0K	-3058.699166
Energy at 298.15K	-3058.704436
HF Energy	-3058.699166
Nuclear repulsion energy	218.085375

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	3028	3.08
2	A'	1504	1443	0.84
3	A'	1294	1242	35.50
4	A'	712	683	105.91
5	A'	641	615	16.34
6	A'	231	222	0.29
7	A"	3237	3107	0.27
8	A"	1196	1148	0.00
9	A"	869	834	6.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.028	0.000
Br2	0.848	-0.710	0.000
Cl3	-1.782	0.917	0.000
H4	0.313	1.552	0.901
H5	0.313	1.552	-0.901

	C1	Br2	Cl3	H4	H5
C1		1.9338	1.7859	1.0878	1.0878
Br2	1.9338		3.0927	2.4930	2.4930
Cl3	1.7859	3.0927		2.3673	2.3673
H4	1.0878	2.4930	2.3673		1.8011
H5	1.0878	2.4930	2.3673	1.8011

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	112.431	Br2	C1	H4	107.883
Br2	C1	H5	107.883	Cl3	C1	H4	108.469
Cl3	C1	H5	108.469	H4	C1	H5	111.750

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

using model chemistry: PBE1PBE/3-21G*

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	-0.610
2	Br	-0.007
3	Cl	0.005
4	H	0.306
5	H	0.306

	x	y	z	Total
	1.133	1.286	0.000	1.714
CHELPG
AIM
ESP

	x	y	z
x	6.260	-1.345	0.000
y	-1.345	5.157	0.000
z	0.000	0.000	3.385

<r²>	147.094
(<r²>)^1/2	12.128

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

using model chemistry: PBE1PBE/3-21G*

States and conformations

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