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	hartrees
Energy at 0K	-3533.241755
Energy at 298.15K
HF Energy	-3533.241755
Nuclear repulsion energy	394.626985

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3222	3222	0.33	62.88	0.26	0.42
2	A'	1234	1234	44.25	6.57	0.69	0.82
3	A'	747	747	142.21	5.44	0.71	0.83
4	A'	618	618	16.76	10.81	0.05	0.09
5	A'	339	339	0.06	8.48	0.29	0.44
6	A'	229	229	0.00	5.96	0.61	0.75
7	A"	1280	1280	25.01	6.25	0.75	0.86
8	A"	777	777	166.22	3.49	0.75	0.86
9	A"	222	222	0.03	5.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.669	-0.139	0.000
H2	-1.576	0.451	0.000
Br3	0.810	1.114	0.000
Cl4	-0.669	-1.135	1.459
Cl5	-0.669	-1.135	-1.459

	C1	H2	Br3	Cl4	Cl5
C1		1.0819	1.9377	1.7671	1.7671
H2	1.0819		2.4755	2.3387	2.3387
Br3	1.9377	2.4755		3.0618	3.0618
Cl4	1.7671	2.3387	3.0618		2.9183
Cl5	1.7671	2.3387	3.0618	2.9183

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.673	H2	C1	Cl4	107.920
H2	C1	Cl5	107.920	Br3	C1	Cl4	111.384
Br3	C1	Cl5	111.384	Cl4	C1	Cl5	111.324

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

using model chemistry: M06-2X/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	-0.524
2	H	0.352
3	Br	0.075
4	Cl	0.049
5	Cl	0.049

	x	y	z	Total
	-0.908	0.773	0.000	1.193
CHELPG
AIM
ESP

	x	y	z
x	5.609	1.928	0.000
y	1.928	7.185	0.000
z	0.000	0.000	7.587

<r²>	234.468
(<r²>)^1/2	15.312

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

using model chemistry: M06-2X/6-311G*

States and conformations

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