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	hartrees
Energy at 0K	-3533.296700
Energy at 298.15K	-3533.301027
HF Energy	-3533.296700
Nuclear repulsion energy	390.356572

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3191	3085	0.23
2	A'	1195	1155	42.47
3	A'	692	669	143.43
4	A'	589	569	32.98
5	A'	329	318	0.05
6	A'	220	213	0.21
7	A"	1249	1207	24.52
8	A"	724	700	184.99
9	A"	215	207	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.670	-0.152	0.000
H2	-1.579	0.433	0.000
Br3	0.811	1.134	0.000
Cl4	-0.670	-1.154	1.475
Cl5	-0.670	-1.154	-1.475

	C1	H2	Br3	Cl4	Cl5
C1		1.0814	1.9610	1.7826	1.7826
H2	1.0814		2.4905	2.3493	2.3493
Br3	1.9610	2.4905		3.0983	3.0983
Cl4	1.7826	2.3493	3.0983		2.9493
Cl5	1.7826	2.3493	3.0983	2.9493

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.257	H2	C1	Cl4	107.696
H2	C1	Cl5	107.696	Br3	C1	Cl4	111.625
Br3	C1	Cl5	111.625	Cl4	C1	Cl5	111.634

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

using model chemistry: B3LYP/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	-0.363
2	H	0.254
3	Br	0.058
4	Cl	0.025
5	Cl	0.025

	x	y	z	Total
	-0.881	0.770	0.000	1.170
CHELPG
AIM
ESP

	x	y	z
x	5.706	2.065	0.000
y	2.065	7.470	0.000
z	0.000	0.000	7.868

<r²>	239.117
(<r²>)^1/2	15.463

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

using model chemistry: B3LYP/6-311G**

States and conformations

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