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	hartrees
Energy at 0K	-3529.933389
Energy at 298.15K	-3529.937652
HF Energy	-3529.933389
Nuclear repulsion energy	390.408361

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3130	3085	0.25
2	A'	1160	1143	35.70
3	A'	680	670	135.05
4	A'	579	571	48.81
5	A'	323	319	0.26
6	A'	215	212	0.13
7	A"	1220	1203	22.81
8	A"	717	707	186.88
9	A"	211	208	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.680	-0.145	0.000
H2	-1.588	0.465	0.000
Br3	0.822	1.121	0.000
Cl4	-0.680	-1.142	1.478
Cl5	-0.680	-1.142	-1.478

	C1	H2	Br3	Cl4	Cl5
C1		1.0944	1.9644	1.7829	1.7829
H2	1.0944		2.4977	2.3649	2.3649
Br3	1.9644	2.4977		3.0924	3.0924
Cl4	1.7829	2.3649	3.0924		2.9565
Cl5	1.7829	2.3649	3.0924	2.9565

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	105.954	H2	C1	Cl4	108.166
H2	C1	Cl5	108.166	Br3	C1	Cl4	111.130
Br3	C1	Cl5	111.130	Cl4	C1	Cl5	112.019

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

using model chemistry: PBEPBE/6-31G*

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	-0.403
2	H	0.285
3	Br	-0.009
4	Cl	0.064
5	Cl	0.064

	x	y	z	Total
	-0.903	0.696	0.000	1.140
CHELPG
AIM
ESP

	x	y	z
x	5.970	1.875	0.000
y	1.875	7.499	0.000
z	0.000	0.000	7.906

<r²>	238.023
(<r²>)^1/2	15.428

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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