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	hartrees
Energy at 0K	-3070.506319
Energy at 298.15K	-3070.511584
HF Energy	-3070.382272
Nuclear repulsion energy	217.145682

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3022	5.06
2	A'	1504	1428	0.49
3	A'	1297	1231	66.29
4	A'	753	715	98.23
5	A'	608	578	34.74
6	A'	232	220	0.25
7	A"	3270	3104	0.01
8	A"	1188	1128	0.00
9	A"	875	830	3.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.032	0.000
Br2	0.842	-0.730	0.000
Cl3	-1.773	0.957	0.000
H4	0.332	1.541	0.899
H5	0.332	1.541	-0.899

	C1	Br2	Cl3	H4	H5
C1		1.9523	1.7743	1.0848	1.0848
Br2	1.9523		3.1116	2.4946	2.4946
Cl3	1.7743	3.1116		2.3616	2.3616
H4	1.0848	2.4946	2.3616		1.7977
H5	1.0848	2.4946	2.3616	1.7977

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.134	Br2	C1	H4	106.942
Br2	C1	H5	106.942	Cl3	C1	H4	108.977
Cl3	C1	H5	108.977	H4	C1	H5	111.899

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

using model chemistry: B2PLYP/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	-0.387
2	Br	-0.084
3	Cl	-0.010
4	H	0.241
5	H	0.241

	x	y	z	Total
	0.916	1.453	0.000	1.718
CHELPG
AIM
ESP

	x	y	z
x	6.574	-1.395	0.000
y	-1.395	5.561	0.000
z	0.000	0.000	3.767

<r²>	148.582
(<r²>)^1/2	12.189

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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