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	hartrees
Energy at 0K	-3530.787781
Energy at 298.15K	-3530.792100
HF Energy	-3530.787781
Nuclear repulsion energy	390.779692

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3212	3084	0.22
2	A'	1205	1157	41.44
3	A'	700	672	131.15
4	A'	592	569	35.91
5	A'	328	315	0.28
6	A'	220	211	0.03
7	A"	1264	1214	26.49
8	A"	740	710	168.08
9	A"	216	207	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.679	-0.144	0.000
H2	-1.581	0.458	0.000
Br3	0.821	1.121	0.000
Cl4	-0.679	-1.142	1.476
Cl5	-0.679	-1.142	-1.476

	C1	H2	Br3	Cl4	Cl5
C1		1.0846	1.9620	1.7820	1.7820
H2	1.0846		2.4916	2.3567	2.3567
Br3	1.9620	2.4916		3.0904	3.0904
Cl4	1.7820	2.3567	3.0904		2.9525
Cl5	1.7820	2.3567	3.0904	2.9525

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.127	H2	C1	Cl4	108.116
H2	C1	Cl5	108.116	Br3	C1	Cl4	111.172
Br3	C1	Cl5	111.172	Cl4	C1	Cl5	111.874

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

using model chemistry: B3LYP/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	-0.339
2	H	0.272
3	Br	-0.022
4	Cl	0.045
5	Cl	0.045

	x	y	z	Total
	-0.909	0.740	0.000	1.172
CHELPG
AIM
ESP

	x	y	z
x	5.845	1.796	0.000
y	1.796	7.303	0.000
z	0.000	0.000	7.666

<r²>	237.765
(<r²>)^1/2	15.420

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

using model chemistry: B3LYP/6-31G*

States and conformations

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