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	hartrees
Energy at 0K	-5642.611334
Energy at 298.15K	-5642.618428
HF Energy	-5642.611334
Nuclear repulsion energy	576.964179

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3240	3072	1.50
2	A'	1248	1184	26.44
3	A'	764	725	136.90
4	A'	580	550	7.95
5	A'	286	272	0.09
6	A'	174	165	0.00
7	A"	1185	1124	41.48
8	A"	671	636	127.07
9	A"	207	196	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.232	0.604	0.000
H2	-1.163	1.159	0.000
Cl3	1.107	1.747	0.000
Br4	-0.232	-0.493	1.592
Br5	-0.232	-0.493	-1.592

	C1	H2	Cl3	Br4	Br5
C1		1.0837	1.7609	1.9331	1.9331
H2	1.0837		2.3456	2.4755	2.4755
Cl3	1.7609	2.3456		3.0568	3.0568
Br4	1.9331	2.4755	3.0568		3.1839
Br5	1.9331	2.4755	3.0568	3.1839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Cl3	108.745	H2	C1	Br4	106.887
H2	C1	Br5	106.887	Cl3	C1	Br4	111.598
Cl3	C1	Br5	111.598	Br4	C1	Br5	110.877

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	-0.342
2	H	0.297
3	Cl	0.068
4	Br	-0.012
5	Br	-0.012

	x	y	z	Total
	-0.970	0.450	0.000	1.069
CHELPG
AIM
ESP

	x	y	z
x	6.198	1.431	0.000
y	1.431	7.772	0.000
z	0.000	0.000	9.532

<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-)