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	hartrees
Energy at 0K	-3071.122337
Energy at 298.15K	-3071.127592
HF Energy	-3071.122337
Nuclear repulsion energy	217.683937

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	3021	4.96
2	A'	1478	1414	0.25
3	A'	1278	1223	59.28
4	A'	747	714	104.55
5	A'	609	582	37.87
6	A'	231	221	0.25
7	A"	3244	3103	0.04
8	A"	1176	1125	0.01
9	A"	863	826	3.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.024	0.000
Br2	0.841	-0.728	0.000
Cl3	-1.770	0.956	0.000
H4	0.332	1.536	0.900
H5	0.332	1.536	-0.900

	C1	Br2	Cl3	H4	H5
C1		1.9432	1.7710	1.0874	1.0874
Br2	1.9432		3.1060	2.4884	2.4884
Cl3	1.7710	3.1060		2.3589	2.3589
H4	1.0874	2.4884	2.3589		1.8006
H5	1.0874	2.4884	2.3589	1.8006

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.412	Br2	C1	H4	106.976
Br2	C1	H5	106.976	Cl3	C1	H4	108.868
Cl3	C1	H5	108.868	H4	C1	H5	111.775

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

using model chemistry: B3PW91/6-31G*

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	-0.454
2	Br	-0.069
3	Cl	0.002
4	H	0.260
5	H	0.260

	x	y	z	Total
	0.936	1.421	0.000	1.702
CHELPG
AIM
ESP

	x	y	z
x	6.653	-1.413	0.000
y	-1.413	5.601	0.000
z	0.000	0.000	3.809

<r²>	147.846
(<r²>)^1/2	12.159

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

using model chemistry: B3PW91/6-31G*

States and conformations

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