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	hartrees
Energy at 0K	-3073.855710
Energy at 298.15K	-3073.860988
HF Energy	-3073.855710
Nuclear repulsion energy	219.128718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	3142	2.74
2	A'	1456	1456	0.28
3	A'	1257	1257	45.88
4	A'	759	759	97.60
5	A'	622	622	30.75
6	A'	230	230	0.18
7	A"	3224	3224	1.50
8	A"	1159	1159	0.00
9	A"	862	862	2.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.019	0.000
Br2	0.834	-0.724	0.000
Cl3	-1.755	0.952	0.000
H4	0.328	1.528	0.897
H5	0.328	1.528	-0.897

	C1	Br2	Cl3	H4	H5
C1		1.9321	1.7567	1.0821	1.0821
Br2	1.9321		3.0845	2.4766	2.4766
Cl3	1.7567	3.0845		2.3399	2.3399
H4	1.0821	2.4766	2.3399		1.7933
H5	1.0821	2.4766	2.3399	1.7933

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.393	Br2	C1	H4	107.101
Br2	C1	H5	107.101	Cl3	C1	H4	108.688
Cl3	C1	H5	108.688	H4	C1	H5	111.919

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

using model chemistry: mPW1PW91/6-311+G(3df,2p)

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	-0.185
2	Br	-0.041
3	Cl	-0.151
4	H	0.188
5	H	0.188

	x	y	z	Total
	0.767	1.358	0.000	1.560
CHELPG
AIM
ESP

	x	y	z
x	8.443	-1.444	0.000
y	-1.444	7.518	0.000
z	0.000	0.000	5.857

<r²>	146.416
(<r²>)^1/2	12.100

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

using model chemistry: mPW1PW91/6-311+G(3df,2p)

States and conformations

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