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	hartrees
Energy at 0K	-3073.839454
Energy at 298.15K	-3073.844731
HF Energy	-3073.839454
Nuclear repulsion energy	218.070536

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	3013	8.18
2	A'	1471	1404	0.15
3	A'	1293	1234	63.68
4	A'	751	716	117.35
5	A'	619	591	34.32
6	A'	232	221	0.16
7	A"	3241	3093	0.04
8	A"	1189	1135	0.10
9	A"	869	829	6.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.017	0.000
Br2	0.839	-0.728	0.000
Cl3	-1.766	0.960	0.000
H4	0.327	1.531	0.896
H5	0.327	1.531	-0.896

	C1	Br2	Cl3	H4	H5
C1		1.9366	1.7674	1.0834	1.0834
Br2	1.9366		3.1047	2.4837	2.4837
Cl3	1.7674	3.1047		2.3480	2.3480
H4	1.0834	2.4837	2.3480		1.7916
H5	1.0834	2.4837	2.3480	1.7916

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.820	Br2	C1	H4	107.250
Br2	C1	H5	107.250	Cl3	C1	H4	108.509
Cl3	C1	H5	108.509	H4	C1	H5	111.549

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

using model chemistry: mPW1PW91/6-311G*

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	-0.612
2	Br	0.010
3	Cl	-0.022
4	H	0.312
5	H	0.312

	x	y	z	Total
	0.979	1.417	0.000	1.722
CHELPG
AIM
ESP

	x	y	z
x	6.695	-1.593	0.000
y	-1.593	5.594	0.000
z	0.000	0.000	3.412

<r²>	147.997
(<r²>)^1/2	12.165

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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