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	hartrees
Energy at 0K	-5620.690793
Energy at 298.15K	-5620.697902
HF Energy	-5620.690793
Nuclear repulsion energy	576.111401

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3225	3056	2.28
2	A'	1258	1193	15.95
3	A'	731	693	114.68
4	A'	590	559	2.29
5	A'	284	269	0.09
6	A'	170	162	0.01
7	A"	1221	1157	27.21
8	A"	717	679	93.11
9	A"	204	193	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	-0.239	0.613	0.000
H2	-1.162	1.184	0.000
Cl3	1.135	1.740	0.000
Br4	-0.239	-0.492	1.591
Br5	-0.239	-0.492	-1.591

	C1	H2	Cl3	Br4	Br5
C1		1.0852	1.7766	1.9367	1.9367
H2	1.0852		2.3629	2.4880	2.4880
Cl3	1.7766	2.3629		3.0655	3.0655
Br4	1.9367	2.4880	3.0655		3.1810
Br5	1.9367	2.4880	3.0655	3.1810

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Cl3	108.905	H2	C1	Br4	107.463
H2	C1	Br5	107.463	Cl3	C1	Br4	111.216
Cl3	C1	Br5	111.216	Br4	C1	Br5	110.418

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

using model chemistry: wB97X-D/3-21G*

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	-0.465
2	H	0.336
3	Cl	0.050
4	Br	0.040
5	Br	0.040

	x	y	z	Total
	-1.165	0.185	0.000	1.180
CHELPG
AIM
ESP

	x	y	z
x	5.641	1.432	0.000
y	1.432	7.117	0.000
z	0.000	0.000	8.766

<r²>	310.270
(<r²>)^1/2	17.614

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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