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	hartrees
Energy at 0K	-3073.016686
Energy at 298.15K	-3073.021873
HF Energy	-3073.016686
Nuclear repulsion energy	216.025684

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3050	3032	3.14
2	A'	1354	1345	0.07
3	A'	1176	1168	42.12
4	A'	706	701	104.27
5	A'	585	582	43.97
6	A'	218	217	0.16
7	A"	3145	3126	1.06
8	A"	1088	1081	0.00
9	A"	816	811	2.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.034	0.000
Br2	0.848	-0.731	0.000
Cl3	-1.785	0.958	0.000
H4	0.325	1.548	0.916
H5	0.325	1.548	-0.916

	C1	Br2	Cl3	H4	H5
C1		1.9579	1.7862	1.0995	1.0995
Br2	1.9579		3.1281	2.5113	2.5113
Cl3	1.7862	3.1281		2.3743	2.3743
H4	1.0995	2.5113	2.3743		1.8315
H5	1.0995	2.5113	2.3743	1.8315

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.250	Br2	C1	H4	107.081
Br2	C1	H5	107.081	Cl3	C1	H4	108.368
Cl3	C1	H5	108.368	H4	C1	H5	112.783

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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	-0.229
2	Br	0.255
3	Cl	-0.014
4	H	-0.006
5	H	-0.006

	x	y	z	Total
	0.790	1.347	0.000	1.562
CHELPG
AIM
ESP

	x	y	z
x	8.951	-1.615	0.000
y	-1.615	7.866	0.000
z	0.000	0.000	6.024

<r²>	150.152
(<r²>)^1/2	12.254

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

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