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	hartrees
Energy at 0K	-916.148479
Energy at 298.15K
HF Energy	-916.148479
Nuclear repulsion energy	167.259978

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3051	3051	4.13	100.97	0.06	0.11
2	A'	1394	1394	0.04	9.01	0.73	0.84
3	A'	1196	1196	45.19	1.41	0.39	0.56
4	A'	706	706	102.25	3.53	0.36	0.52
5	A'	586	586	40.91	13.54	0.12	0.22
6	A'	216	216	0.16	6.29	0.44	0.61
7	A"	3132	3132	0.25	50.05	0.75	0.86
8	A"	1101	1101	0.00	3.73	0.75	0.86
9	A"	824	824	3.14	1.45	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.029	0.000
Br2	0.844	-0.734	0.000
Cl3	-1.776	0.968	0.000
H4	0.330	1.539	0.907
H5	0.330	1.539	-0.907

	C1	Br2	Cl3	H4	H5
C1		1.9551	1.7773	1.0909	1.0909
Br2	1.9551		3.1243	2.5003	2.5003
Cl3	1.7773	3.1243		2.3634	2.3634
H4	1.0909	2.5003	2.3634		1.8130
H5	1.0909	2.5003	2.3634	1.8130

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.579	Br2	C1	H4	106.880
Br2	C1	H5	106.880	Cl3	C1	H4	108.591
Cl3	C1	H5	108.591	H4	C1	H5	112.389

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

using model chemistry: PBEPBEultrafine/cc-pVTZ-PP

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	-0.154
2	Br	-0.041
3	Cl	-0.089
4	H	0.143
5	H	0.143

	x	y	z	Total
	0.802	1.275	0.000	1.506
CHELPG
AIM
ESP

	x	y	z
x	7.909	-1.624	0.000
y	-1.624	6.816	0.000
z	0.000	0.000	4.751

<r²>	136.794
(<r²>)^1/2	11.696

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

using model chemistry: PBEPBEultrafine/cc-pVTZ-PP

States and conformations

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