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	hartrees
Energy at 0K	-3075.076134
Energy at 298.15K	-3075.081310
HF Energy	-3075.076134
Nuclear repulsion energy	216.089113

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3067	3067	4.46
2	A'	1417	1417	0.03
3	A'	1219	1219	48.94
4	A'	685	685	100.08
5	A'	561	561	55.00
6	A'	217	217	0.18
7	A"	3153	3153	0.32
8	A"	1120	1120	0.00
9	A"	837	837	2.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.033	0.000
Br2	0.844	-0.739	0.000
Cl3	-1.776	0.977	0.000
H4	0.331	1.536	0.903
H5	0.331	1.536	-0.903

	C1	Br2	Cl3	H4	H5
C1		1.9626	1.7772	1.0858	1.0858
Br2	1.9626		3.1323	2.5011	2.5011
Cl3	1.7772	3.1323		2.3600	2.3600
H4	1.0858	2.5011	2.3600		1.8066
H5	1.0858	2.5011	2.3600	1.8066

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.674	Br2	C1	H4	106.703
Br2	C1	H5	106.703	Cl3	C1	H4	108.621
Cl3	C1	H5	108.621	H4	C1	H5	112.594

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

using model chemistry: B97D3/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	-0.625
2	Br	0.020
3	Cl	-0.065
4	H	0.335
5	H	0.335

	x	y	z	Total
	0.750	1.361	0.000	1.554
CHELPG
AIM
ESP

	x	y	z
x	9.163	-1.598	0.000
y	-1.598	8.126	0.000
z	0.000	0.000	6.336

<r²>	150.115
(<r²>)^1/2	12.252

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

using model chemistry: B97D3/aug-cc-pVQZ

States and conformations

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