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	hartrees
Energy at 0K	-3073.846384
Energy at 298.15K	-3073.851652
HF Energy	-3073.846384
Nuclear repulsion energy	218.292748

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3015	3.05
2	A'	1415	1356	0.13
3	A'	1233	1182	46.58
4	A'	753	722	101.48
5	A'	620	594	32.87
6	A'	229	220	0.20
7	A"	3241	3106	1.44
8	A"	1140	1092	0.00
9	A"	850	815	2.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.024	0.000
Br2	0.841	-0.720	0.000
Cl3	-1.769	0.940	0.000
H4	0.321	1.539	0.906
H5	0.321	1.539	-0.906

	C1	Br2	Cl3	H4	H5
C1		1.9363	1.7711	1.0905	1.0905
Br2	1.9363		3.0933	2.4892	2.4892
Cl3	1.7711	3.0933		2.3552	2.3552
H4	1.0905	2.4892	2.3552		1.8120
H5	1.0905	2.4892	2.3552	1.8120

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.023	Br2	C1	H4	107.328
Br2	C1	H5	107.328	Cl3	C1	H4	108.433
Cl3	C1	H5	108.433	H4	C1	H5	112.367

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.289
3	Cl	-0.021
4	H	0.064
5	H	0.064

	x	y	z	Total
	0.826	1.392	0.000	1.618
CHELPG
AIM
ESP

	x	y	z
x	8.480	-1.463	0.000
y	-1.463	7.501	0.000
z	0.000	0.000	5.789

<r²>	147.276
(<r²>)^1/2	12.136

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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