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	hartrees
Energy at 0K	-5642.612799
Energy at 298.15K	-5642.619899
HF Energy	-5642.612799
Nuclear repulsion energy	577.015232

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3226	3070	1.74
2	A'	1233	1174	25.01
3	A'	764	727	136.85
4	A'	579	551	7.85
5	A'	286	272	0.09
6	A'	174	166	0.00
7	A"	1177	1120	39.10
8	A"	671	638	126.97
9	A"	206	196	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.232	0.603	0.000
H2	-1.164	1.157	0.000
Cl3	1.106	1.748	0.000
Br4	-0.232	-0.493	1.592
Br5	-0.232	-0.493	-1.592

	C1	H2	Cl3	Br4	Br5
C1		1.0840	1.7608	1.9326	1.9326
H2	1.0840		2.3457	2.4746	2.4746
Cl3	1.7608	2.3457		3.0569	3.0569
Br4	1.9326	2.4746	3.0569		3.1835
Br5	1.9326	2.4746	3.0569	3.1835

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Cl3	108.746	H2	C1	Br4	106.835
H2	C1	Br5	106.835	Cl3	C1	Br4	111.634
Cl3	C1	Br5	111.634	Br4	C1	Br5	110.898

All results from a given calculation for CHClBr₂ (Methane, dibromochloro-)

using model chemistry: mPW1PW91/6-31G**

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	-0.297
2	H	0.260
3	Cl	0.067
4	Br	-0.015
5	Br	-0.015

	x	y	z	Total
	-0.969	0.449	0.000	1.068
CHELPG
AIM
ESP

	x	y	z
x	6.207	1.427	0.000
y	1.427	7.788	0.000
z	0.000	0.000	9.543

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CHClBr2 (Methane, dibromochloro-)

using model chemistry: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for CHClBr₂ (Methane, dibromochloro-)