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	hartrees
Energy at 0K	-3058.205111
Energy at 298.15K	-3058.210249
HF Energy	-3058.205111
Nuclear repulsion energy	210.738053

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3095	3067	2.60
2	A'	1431	1418	0.71
3	A'	1223	1212	40.85
4	A'	631	625	152.65
5	A'	586	581	8.69
6	A'	208	206	0.53
7	A"	3192	3163	0.00
8	A"	1115	1105	0.04
9	A"	815	808	6.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.046	0.000
Br2	0.899	-0.711	0.000
Cl3	-1.883	0.909	0.000
H4	0.268	1.580	0.916
H5	0.268	1.580	-0.916

	C1	Br2	Cl3	H4	H5
C1		1.9741	1.8876	1.0934	1.0934
Br2	1.9741		3.2191	2.5468	2.5468
Cl3	1.8876	3.2191		2.4323	2.4323
H4	1.0934	2.5468	2.4323		1.8314
H5	1.0934	2.5468	2.4323	1.8314

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	112.918	Br2	C1	H4	108.833
Br2	C1	H5	108.833	Cl3	C1	H4	106.284
Cl3	C1	H5	106.284	H4	C1	H5	113.751

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

using model chemistry: PBEPBEultrafine/3-21G

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	-0.796
2	Br	0.144
3	Cl	0.022
4	H	0.315
5	H	0.315

	x	y	z	Total
	1.582	1.219	0.000	1.997
CHELPG
AIM
ESP

<r²>	157.106
(<r²>)^1/2	12.534

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

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

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