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	hartrees
Energy at 0K	-5647.432978
Energy at 298.15K	-5647.440107
HF Energy	-5647.432978
Nuclear repulsion energy	576.683428

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3207	3066	2.60
2	A'	1231	1177	20.68
3	A'	768	734	116.87
4	A'	585	559	4.88
5	A'	287	274	0.04
6	A'	171	163	0.00
7	A"	1190	1138	37.59
8	A"	701	670	109.28
9	A"	203	194	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.231	0.594	0.000
H2	-1.158	1.149	0.000
Cl3	1.100	1.748	0.000
Br4	-0.231	-0.492	1.599
Br5	-0.231	-0.492	-1.599

	C1	H2	Cl3	Br4	Br5
C1		1.0801	1.7620	1.9326	1.9326
H2	1.0801		2.3361	2.4713	2.4713
Cl3	1.7620	2.3361		3.0573	3.0573
Br4	1.9326	2.4713	3.0573		3.1971
Br5	1.9326	2.4713	3.0573	3.1971

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Cl3	108.158	H2	C1	Br4	106.782
H2	C1	Br5	106.782	Cl3	C1	Br4	111.602
Cl3	C1	Br5	111.602	Br4	C1	Br5	111.612

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

using model chemistry: wB97X-D/cc-pVTZ

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	-0.090
2	H	0.158
3	Cl	-0.046
4	Br	-0.011
5	Br	-0.011

	x	y	z	Total
	-0.905	0.440	0.000	1.006
CHELPG
AIM
ESP

	x	y	z
x	7.024	1.457	0.000
y	1.457	8.762	0.000
z	0.000	0.000	10.761

<r²>	310.645
(<r²>)^1/2	17.625

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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