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	hartrees
Energy at 0K	-3071.361799
Energy at 298.15K	-3071.367074
HF Energy	-3071.361799
Nuclear repulsion energy	218.388342

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3012	4.35
2	A'	1470	1398	0.17
3	A'	1273	1212	56.11
4	A'	758	722	103.40
5	A'	618	588	34.87
6	A'	233	222	0.27
7	A"	3256	3098	0.21
8	A"	1174	1117	0.00
9	A"	864	822	3.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.021	0.000
Br2	0.839	-0.724	0.000
Cl3	-1.765	0.950	0.000
H4	0.330	1.533	0.899
H5	0.330	1.533	-0.899

	C1	Br2	Cl3	H4	H5
C1		1.9362	1.7667	1.0854	1.0854
Br2	1.9362		3.0952	2.4816	2.4816
Cl3	1.7667	3.0952		2.3533	2.3533
H4	1.0854	2.4816	2.3533		1.7977
H5	1.0854	2.4816	2.3533	1.7977

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.333	Br2	C1	H4	107.031
Br2	C1	H5	107.031	Cl3	C1	H4	108.837
Cl3	C1	H5	108.837	H4	C1	H5	111.808

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

using model chemistry: mPW1PW91/6-31G**

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	-0.378
2	Br	-0.075
3	Cl	0.001
4	H	0.226
5	H	0.226

	x	y	z	Total
	0.941	1.423	0.000	1.706
CHELPG
AIM
ESP

	x	y	z
x	6.615	-1.382	0.000
y	-1.382	5.587	0.000
z	0.000	0.000	3.816

<r²>	147.008
(<r²>)^1/2	12.125

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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