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	hartrees
Energy at 0K	-3516.194489
Energy at 298.15K	-3516.198551
HF Energy	-3516.194489
Nuclear repulsion energy	375.817941

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3143	0.15
2	A'	1152	1145	38.07
3	A'	637	634	193.17
4	A'	544	541	5.24
5	A'	282	280	0.34
6	A'	195	194	0.21
7	A"	1155	1148	18.67
8	A"	599	596	195.71
9	A"	192	191	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.679	-0.109	0.000
H2	-1.627	0.426	0.000
Br3	0.822	1.180	0.000
Cl4	-0.679	-1.208	1.546
Cl5	-0.679	-1.208	-1.546

	C1	H2	Br3	Cl4	Cl5
C1		1.0886	1.9785	1.8971	1.8971
H2	1.0886		2.5630	2.4412	2.4412
Br3	1.9785	2.5630		3.2166	3.2166
Cl4	1.8971	2.4412	3.2166		3.0919
Cl5	1.8971	2.4412	3.2166	3.0919

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	109.945	H2	C1	Cl4	106.536
H2	C1	Cl5	106.536	Br3	C1	Cl4	112.178
Br3	C1	Cl5	112.178	Cl4	C1	Cl5	109.161

All results from a given calculation for CHBrCl₂ (Methane, bromodichloro-)

using model chemistry: BLYP/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	-0.703
2	H	0.332
3	Br	0.218
4	Cl	0.077
5	Cl	0.077

	x	y	z	Total
	-0.578	1.662	0.000	1.760
CHELPG
AIM
ESP

	x	y	z
x	4.638	2.475	0.000
y	2.475	6.804	0.000
z	0.000	0.000	7.300

<r²>	255.762
(<r²>)^1/2	15.993

All results from a given calculation for CHBrCl2 (Methane, bromodichloro-)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for CHBrCl₂ (Methane, bromodichloro-)