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	hartrees
Energy at 0K	-3071.030174
Energy at 298.15K	-3071.035548
HF Energy	-3071.030174
Nuclear repulsion energy	219.381511

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3288	2987	5.57
2	A'	1584	1439	0.02
3	A'	1377	1251	73.49
4	A'	808	734	108.93
5	A'	661	600	28.25
6	A'	245	223	0.28
7	A"	3371	3062	0.50
8	A"	1259	1143	0.02
9	A"	932	847	1.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.020	0.000
Br2	0.837	-0.718	0.000
Cl3	-1.760	0.939	0.000
H4	0.319	1.529	0.887
H5	0.319	1.529	-0.887

	C1	Br2	Cl3	H4	H5
C1		1.9290	1.7618	1.0713	1.0713
Br2	1.9290		3.0803	2.4710	2.4710
Cl3	1.7618	3.0803		2.3361	2.3361
H4	1.0713	2.4710	2.3361		1.7735
H5	1.0713	2.4710	2.3361	1.7735

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.062	Br2	C1	H4	107.419
Br2	C1	H5	107.419	Cl3	C1	H4	108.624
Cl3	C1	H5	108.624	H4	C1	H5	111.740

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

using model chemistry: HF/cc-pVQZ

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	-0.135
2	Br	-0.081
3	Cl	-0.090
4	H	0.153
5	H	0.153

	x	y	z	Total
	0.883	1.535	0.000	1.771
CHELPG
AIM
ESP

	x	y	z
x	7.779	-1.404	0.000
y	-1.404	6.906	0.000
z	0.000	0.000	5.114

<r²>	146.351
(<r²>)^1/2	12.098

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

using model chemistry: HF/cc-pVQZ

States and conformations

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