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	hartrees
Energy at 0K	-3071.030512
Energy at 298.15K	-3071.035886
HF Energy	-3071.030512
Nuclear repulsion energy	219.388085

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3288	2987	4.97
2	A'	1583	1438	0.01
3	A'	1377	1251	73.29
4	A'	809	735	108.31
5	A'	661	601	27.89
6	A'	245	223	0.28
7	A"	3371	3062	0.76
8	A"	1259	1144	0.02
9	A"	932	847	1.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.020	0.000
Br2	0.837	-0.718	0.000
Cl3	-1.760	0.939	0.000
H4	0.319	1.529	0.887
H5	0.319	1.529	-0.887

	C1	Br2	Cl3	H4	H5
C1		1.9289	1.7618	1.0713	1.0713
Br2	1.9289		3.0802	2.4710	2.4710
Cl3	1.7618	3.0802		2.3360	2.3360
H4	1.0713	2.4710	2.3360		1.7735
H5	1.0713	2.4710	2.3360	1.7735

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.063	Br2	C1	H4	107.421
Br2	C1	H5	107.421	Cl3	C1	H4	108.621
Cl3	C1	H5	108.621	H4	C1	H5	111.741

All results from a given calculation for CH₂BrCl (Methane, bromochloro-)

using model chemistry: HF/aug-cc-pVQZ

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	-0.503
2	Br	0.021
3	Cl	-0.176
4	H	0.329
5	H	0.329

	x	y	z	Total
	0.876	1.521	0.000	1.755
CHELPG
AIM
ESP

	x	y	z
x	8.250	-1.337	0.000
y	-1.337	7.404	0.000
z	0.000	0.000	5.803

<r²>	146.368
(<r²>)^1/2	12.098

All results from a given calculation for CH2BrCl (Methane, bromochloro-)

using model chemistry: HF/aug-cc-pVQZ

States and conformations

All results from a given calculation for CH₂BrCl (Methane, bromochloro-)