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	hartrees
Energy at 0K	-3073.687132
Energy at 298.15K	-3073.692354
HF Energy	-3073.687132
Nuclear repulsion energy	216.006039

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3126	3034	2.93
2	A'	1407	1365	0.01
3	A'	1224	1188	49.76
4	A'	714	693	103.82
5	A'	594	576	39.94
6	A'	222	216	0.17
7	A"	3220	3125	1.30
8	A"	1127	1093	0.00
9	A"	842	817	2.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.035	0.000
Br2	0.850	-0.730	0.000
Cl3	-1.787	0.956	0.000
H4	0.320	1.546	0.908
H5	0.320	1.546	-0.908

	C1	Br2	Cl3	H4	H5
C1		1.9584	1.7888	1.0907	1.0907
Br2	1.9584		3.1295	2.5074	2.5074
Cl3	1.7888	3.1295		2.3698	2.3698
H4	1.0907	2.5074	2.3698		1.8167
H5	1.0907	2.5074	2.3698	1.8167

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.181	Br2	C1	H4	107.175
Br2	C1	H5	107.175	Cl3	C1	H4	108.315
Cl3	C1	H5	108.315	H4	C1	H5	112.770

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

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	-0.053
2	Br	0.246
3	Cl	-0.024
4	H	-0.084
5	H	-0.084

	x	y	z	Total
	0.842	1.394	0.000	1.628
CHELPG
AIM
ESP

	x	y	z
x	8.710	-1.564	0.000
y	-1.564	7.681	0.000
z	0.000	0.000	5.860

<r²>	150.284
(<r²>)^1/2	12.259

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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