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	hartrees
Energy at 0K	-3074.125887
Energy at 298.15K	-3074.131155
HF Energy	-3074.125887
Nuclear repulsion energy	219.347091

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3020	2.91
2	A'	1451	1391	0.12
3	A'	1249	1197	47.51
4	A'	752	720	98.86
5	A'	621	595	30.58
6	A'	226	216	0.21
7	A"	3233	3099	1.32
8	A"	1153	1105	0.00
9	A"	857	822	2.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.018	0.000
Br2	0.836	-0.720	0.000
Cl3	-1.758	0.942	0.000
H4	0.323	1.529	0.895
H5	0.323	1.529	-0.895

	C1	Br2	Cl3	H4	H5
C1		1.9281	1.7601	1.0799	1.0799
Br2	1.9281		3.0807	2.4734	2.4734
Cl3	1.7601	3.0807		2.3405	2.3405
H4	1.0799	2.4734	2.3405		1.7903
H5	1.0799	2.4734	2.3405	1.7903

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.211	Br2	C1	H4	107.232
Br2	C1	H5	107.232	Cl3	C1	H4	108.622
Cl3	C1	H5	108.622	H4	C1	H5	111.975

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

using model chemistry: B1B95/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	-0.468
2	Br	0.010
3	Cl	-0.137
4	H	0.297
5	H	0.297

	x	y	z	Total
	0.808	1.340	0.000	1.565
CHELPG
AIM
ESP

	x	y	z
x	8.654	-1.427	0.000
y	-1.427	7.676	0.000
z	0.000	0.000	6.026

<r²>	146.105
(<r²>)^1/2	12.087

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

using model chemistry: B1B95/aug-cc-pVTZ

States and conformations

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