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	hartrees
Energy at 0K	-3073.601575
Energy at 298.15K	-3073.606834
HF Energy	-3073.601575
Nuclear repulsion energy	217.478122

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3134	3018	6.25
2	A'	1443	1390	0.18
3	A'	1264	1218	59.93
4	A'	738	711	117.25
5	A'	608	586	37.25
6	A'	229	221	0.16
7	A"	3218	3099	0.03
8	A"	1161	1118	0.12
9	A"	854	822	5.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.020	0.000
Br2	0.841	-0.731	0.000
Cl3	-1.770	0.965	0.000
H4	0.329	1.530	0.899
H5	0.329	1.530	-0.899

	C1	Br2	Cl3	H4	H5
C1		1.9425	1.7713	1.0851	1.0851
Br2	1.9425		3.1141	2.4868	2.4868
Cl3	1.7713	3.1141		2.3529	2.3529
H4	1.0851	2.4868	2.3529		1.7986
H5	1.0851	2.4868	2.3529	1.7986

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.896	Br2	C1	H4	107.011
Br2	C1	H5	107.011	Cl3	C1	H4	108.521
Cl3	C1	H5	108.521	H4	C1	H5	111.943

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

using model chemistry: B3PW91/6-311G**

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	-0.396
2	Br	-0.011
3	Cl	-0.038
4	H	0.223
5	H	0.223

	x	y	z	Total
	0.964	1.408	0.000	1.706
CHELPG
AIM
ESP

	x	y	z
x	6.802	-1.633	0.000
y	-1.633	5.680	0.000
z	0.000	0.000	3.448

<r²>	148.715
(<r²>)^1/2	12.195

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

using model chemistry: B3PW91/6-311G**

States and conformations

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