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	hartrees
Energy at 0K	-3529.939607
Energy at 298.15K
HF Energy	-3529.768704
Nuclear repulsion energy	392.662407

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'	3232	3232	0.20	68.15	0.28	0.44
2	A'	1217	1217	40.95	6.08	0.64	0.78
3	A'	730	730	125.14	4.75	0.62	0.77
4	A'	607	607	26.57	10.28	0.05	0.10
5	A'	336	336	0.32	8.41	0.24	0.39
6	A'	226	226	0.00	5.30	0.56	0.72
7	A"	1276	1276	26.46	7.17	0.75	0.86
8	A"	777	777	151.49	3.16	0.75	0.86
9	A"	221	221	0.04	4.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.678	-0.142	0.000
H2	-1.576	0.462	0.000
Br3	0.820	1.114	0.000
Cl4	-0.678	-1.135	1.468
Cl5	-0.678	-1.135	-1.468

	C1	H2	Br3	Cl4	Cl5
C1		1.0826	1.9542	1.7729	1.7729
H2	1.0826		2.4829	2.3485	2.3485
Br3	1.9542	2.4829		3.0751	3.0751
Cl4	1.7729	2.3485	3.0751		2.9369
Cl5	1.7729	2.3485	3.0751	2.9369

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.112	H2	C1	Cl4	108.217
H2	C1	Cl5	108.217	Br3	C1	Cl4	111.099
Br3	C1	Cl5	111.099	Cl4	C1	Cl5	111.844

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

using model chemistry: B2PLYP/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	-0.292
2	H	0.234
3	Br	-0.032
4	Cl	0.045
5	Cl	0.045

	x	y	z	Total
	-0.925	0.701	0.000	1.160
CHELPG
AIM
ESP

	x	y	z
x	5.774	1.722	0.001
y	1.722	7.146	0.001
z	0.001	0.001	7.495

<r²>	235.899
(<r²>)^1/2	15.359

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

using model chemistry: B2PLYP/6-31G**

States and conformations

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