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	hartrees
Energy at 0K	-3069.219916
Energy at 298.15K	-3069.225256
HF Energy	-3068.581716
Nuclear repulsion energy	221.242133

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3186	3000	3.16
2	A'	1505	1417	0.02
3	A'	1302	1226	46.72
4	A'	794	748	80.06
5	A'	669	630	10.97
6	A'	240	226	0.35
7	A"	3261	3071	0.43
8	A"	1202	1132	0.00
9	A"	889	837	2.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.005	0.000
Br2	0.839	-0.695	0.000
Cl3	-1.764	0.895	0.000
H4	0.306	1.540	0.890
H5	0.306	1.540	-0.890

	C1	Br2	Cl3	H4	H5
C1		1.8955	1.7676	1.0830	1.0830
Br2	1.8955		3.0507	2.4645	2.4645
Cl3	1.7676	3.0507		2.3439	2.3439
H4	1.0830	2.4645	2.3439		1.7799
H5	1.0830	2.4645	2.3439	1.7799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	112.733	Br2	C1	H4	108.580
Br2	C1	H5	108.580	Cl3	C1	H4	108.214
Cl3	C1	H5	108.214	H4	C1	H5	110.525

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

using model chemistry: CCSD=FULL/6-31G(2df,p)

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 CH2BrCl (Methane, bromochloro-)

using model chemistry: CCSD=FULL/6-31G(2df,p)

States and conformations

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