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	hartrees
Energy at 0K	-3513.097940
Energy at 298.15K	-3513.102141
HF Energy	-3512.845733
Nuclear repulsion energy	377.870850

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3241	3151	0.21
2	A'	1213	1179	30.72
3	A'	700	681	88.00
4	A'	551	536	4.88
5	A'	295	286	0.31
6	A'	206	200	0.77
7	A"	1222	1188	16.29
8	A"	683	664	95.55
9	A"	201	196	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	-0.682	-0.109	0.000
H2	-1.620	0.433	0.000
Br3	0.825	1.170	0.000
Cl4	-0.682	-1.198	1.535
Cl5	-0.682	-1.198	-1.535

	C1	H2	Br3	Cl4	Cl5
C1		1.0838	1.9759	1.8822	1.8822
H2	1.0838		2.5542	2.4283	2.4283
Br3	1.9759	2.5542		3.1987	3.1987
Cl4	1.8822	2.4283	3.1987		3.0699
Cl5	1.8822	2.4283	3.1987	3.0699

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	109.719	H2	C1	Cl4	106.805
H2	C1	Cl5	106.805	Br3	C1	Cl4	111.986
Br3	C1	Cl5	111.986	Cl4	C1	Cl5	109.280

All results from a given calculation for CHBrCl₂ (Methane, bromodichloro-)

using model chemistry: CCD/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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All results from a given calculation for CHBrCl2 (Methane, bromodichloro-)

using model chemistry: CCD/3-21G

States and conformations

All results from a given calculation for CHBrCl₂ (Methane, bromodichloro-)