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	hartrees
Energy at 0K	-3073.114424
Energy at 298.15K	-3073.119613
HF Energy	-3073.114424
Nuclear repulsion energy	216.597244

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3053	3033	2.89
2	A'	1392	1383	0.10
3	A'	1196	1188	42.61
4	A'	703	698	99.33
5	A'	580	576	43.93
6	A'	216	215	0.16
7	A"	3132	3112	1.11
8	A"	1103	1096	0.00
9	A"	826	821	2.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.029	0.000
Br2	0.844	-0.733	0.000
Cl3	-1.776	0.966	0.000
H4	0.330	1.538	0.907
H5	0.330	1.538	-0.907

	C1	Br2	Cl3	H4	H5
C1		1.9539	1.7776	1.0908	1.0908
Br2	1.9539		3.1233	2.4993	2.4993
Cl3	1.7776	3.1233		2.3633	2.3633
H4	1.0908	2.4993	2.3633		1.8130
H5	1.0908	2.4993	2.3633	1.8130

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.570	Br2	C1	H4	106.894
Br2	C1	H5	106.894	Cl3	C1	H4	108.573
Cl3	C1	H5	108.573	H4	C1	H5	112.406

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

using model chemistry: PBEPBE/aug-cc-pVTZ

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	-0.289
2	Br	0.011
3	Cl	-0.146
4	H	0.212
5	H	0.212

	x	y	z	Total
	0.766	1.316	0.000	1.522
CHELPG
AIM
ESP

	x	y	z
x	9.179	-1.581	0.000
y	-1.581	8.091	0.000
z	0.000	0.000	6.321

<r²>	149.605
(<r²>)^1/2	12.231

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

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

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