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	hartrees
Energy at 0K	-3070.921456
Energy at 298.15K	-3070.926822
HF Energy	-3070.921456
Nuclear repulsion energy	218.626119

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3297	3002	4.94
2	A'	1545	1407	0.02
3	A'	1353	1232	72.40
4	A'	800	729	113.85
5	A'	657	599	30.73
6	A'	245	223	0.28
7	A"	3391	3088	1.08
8	A"	1242	1131	0.03
9	A"	918	836	1.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.026	0.000
Br2	0.842	-0.716	0.000
Cl3	-1.770	0.930	0.000
H4	0.313	1.539	0.897
H5	0.313	1.539	-0.897

	C1	Br2	Cl3	H4	H5
C1		1.9344	1.7728	1.0799	1.0799
Br2	1.9344		3.0875	2.4832	2.4832
Cl3	1.7728	3.0875		2.3487	2.3487
H4	1.0799	2.4832	2.3487		1.7944
H5	1.0799	2.4832	2.3487	1.7944

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	112.715	Br2	C1	H4	107.528
Br2	C1	H5	107.528	Cl3	C1	H4	108.384
Cl3	C1	H5	108.384	H4	C1	H5	112.370

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

using model chemistry: HF/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	-0.475
2	Br	0.315
3	Cl	-0.075
4	H	0.118
5	H	0.118

	x	y	z	Total
	0.918	1.561	0.000	1.811
CHELPG
AIM
ESP

	x	y	z
x	8.064	-1.382	0.000
y	-1.382	7.193	0.000
z	0.000	0.000	5.508

<r²>	147.160
(<r²>)^1/2	12.131

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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