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	hartrees
Energy at 0K	-3532.434403
Energy at 298.15K	-3532.438668
HF Energy	-3532.434403
Nuclear repulsion energy	389.818969

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3115	3083	0.12
2	A'	1165	1153	38.08
3	A'	673	666	145.03
4	A'	575	569	51.04
5	A'	324	321	0.07
6	A'	215	212	0.49
7	A"	1222	1210	21.49
8	A"	704	696	205.21
9	A"	209	207	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.672	-0.155	0.000
H2	-1.587	0.440	0.000
Br3	0.813	1.135	0.000
Cl4	-0.672	-1.154	1.476
Cl5	-0.672	-1.154	-1.476

	C1	H2	Br3	Cl4	Cl5
C1		1.0913	1.9671	1.7823	1.7823
H2	1.0913		2.4986	2.3570	2.3570
Br3	1.9671	2.4986		3.1022	3.1022
Cl4	1.7823	2.3570	3.1022		2.9519
Cl5	1.7823	2.3570	3.1022	2.9519

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	105.995	H2	C1	Cl4	107.784
H2	C1	Cl5	107.784	Br3	C1	Cl4	111.571
Br3	C1	Cl5	111.571	Cl4	C1	Cl5	111.815

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

using model chemistry: PBEPBE/6-311G*

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	-0.533
2	H	0.349
3	Br	0.078
4	Cl	0.053
5	Cl	0.053

	x	y	z	Total
	-0.885	0.701	0.000	1.129
CHELPG
AIM
ESP

	x	y	z
x	5.830	2.155	0.000
y	2.155	7.670	0.000
z	0.000	0.000	8.095

<r²>	239.522
(<r²>)^1/2	15.477

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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