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	hartrees
Energy at 0K	-3058.750327
Energy at 298.15K	-3058.755495
HF Energy	-3058.750327
Nuclear repulsion energy	211.245011

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	3068	2.71
2	A'	1474	1428	0.55
3	A'	1260	1221	50.71
4	A'	645	625	145.02
5	A'	592	574	10.92
6	A'	210	204	0.57
7	A"	3266	3164	0.01
8	A"	1144	1108	0.04
9	A"	835	809	6.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.048	0.000
Br2	0.898	-0.708	0.000
Cl3	-1.879	0.902	0.000
H4	0.264	1.576	0.910
H5	0.264	1.576	-0.910

	C1	Br2	Cl3	H4	H5
C1		1.9719	1.8850	1.0849	1.0849
Br2	1.9719		3.2096	2.5390	2.5390
Cl3	1.8850	3.2096		2.4244	2.4244
H4	1.0849	2.5390	2.4244		1.8201
H5	1.0849	2.5390	2.4244	1.8201

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	112.626	Br2	C1	H4	108.830
Br2	C1	H5	108.830	Cl3	C1	H4	106.292
Cl3	C1	H5	106.292	H4	C1	H5	114.029

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

using model chemistry: TPSSh/3-21G

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	-0.782
2	Br	0.132
3	Cl	0.011
4	H	0.320
5	H	0.320

	x	y	z	Total
	1.602	1.327	0.000	2.081
CHELPG
AIM
ESP

	x	y	z
x	6.300	-1.830	0.000
y	-1.830	4.734	0.000
z	0.000	0.000	2.256

<r²>	156.461
(<r²>)^1/2	12.508

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

using model chemistry: TPSSh/3-21G

States and conformations

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