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	hartrees
Energy at 0K	-3070.543727
Energy at 298.15K	-3070.548921
HF Energy	-3070.543727
Nuclear repulsion energy	216.074429

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3069	3027	4.62
2	A'	1413	1394	0.19
3	A'	1215	1198	52.52
4	A'	708	698	106.90
5	A'	582	574	46.68
6	A'	222	219	0.22
7	A"	3157	3114	0.02
8	A"	1119	1104	0.01
9	A"	829	818	3.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.031	0.000
Br2	0.846	-0.734	0.000
Cl3	-1.782	0.967	0.000
H4	0.334	1.542	0.909
H5	0.334	1.542	-0.909

	C1	Br2	Cl3	H4	H5
C1		1.9576	1.7830	1.0950	1.0950
Br2	1.9576		3.1307	2.5042	2.5042
Cl3	1.7830	3.1307		2.3739	2.3739
H4	1.0950	2.5042	2.3739		1.8172
H5	1.0950	2.5042	2.3739	1.8172

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.558	Br2	C1	H4	106.810
Br2	C1	H5	106.810	Cl3	C1	H4	108.786
Cl3	C1	H5	108.786	H4	C1	H5	112.141

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

using model chemistry: PBEPBE/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	-0.364
2	Br	-0.068
3	Cl	0.003
4	H	0.214
5	H	0.214

	x	y	z	Total
	0.909	1.370	0.000	1.644
CHELPG
AIM
ESP

	x	y	z
x	6.901	-1.517	0.000
y	-1.517	5.768	0.000
z	0.000	0.000	3.887

<r²>	149.798
(<r²>)^1/2	12.239

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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