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	hartrees
Energy at 0K	-3073.598744
Energy at 298.15K	-3073.604002
HF Energy	-3073.598744
Nuclear repulsion energy	217.416129

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3021	8.11
2	A'	1462	1407	0.16
3	A'	1283	1235	62.95
4	A'	737	709	117.93
5	A'	608	585	37.74
6	A'	229	221	0.15
7	A"	3222	3102	0.05
8	A"	1180	1136	0.10
9	A"	863	831	6.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.020	0.000
Br2	0.841	-0.731	0.000
Cl3	-1.771	0.965	0.000
H4	0.328	1.533	0.898
H5	0.328	1.533	-0.898

	C1	Br2	Cl3	H4	H5
C1		1.9429	1.7718	1.0849	1.0849
Br2	1.9429		3.1149	2.4894	2.4894
Cl3	1.7718	3.1149		2.3528	2.3528
H4	1.0849	2.4894	2.3528		1.7950
H5	1.0849	2.4894	2.3528	1.7950

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.894	Br2	C1	H4	107.183
Br2	C1	H5	107.183	Cl3	C1	H4	108.496
Cl3	C1	H5	108.496	H4	C1	H5	111.640

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	-0.609
2	Br	0.010
3	Cl	-0.021
4	H	0.310
5	H	0.310

	x	y	z	Total
	0.975	1.414	0.000	1.718
CHELPG
AIM
ESP

	x	y	z
x	6.773	-1.632	0.000
y	-1.632	5.644	0.000
z	0.000	0.000	3.423

<r²>	148.798
(<r²>)^1/2	12.198

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-)