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	hartrees
Energy at 0K	-1375.370751
Energy at 298.15K
HF Energy	-1375.080087
Nuclear repulsion energy	317.076311

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3205	3205	1.14	60.79	0.20	0.33
2	A'	1203	1203	34.96	4.02	0.58	0.73
3	A'	726	726	122.18	4.48	0.70	0.82
4	A'	609	609	19.37	10.91	0.05	0.09
5	A'	331	331	0.13	7.52	0.20	0.33
6	A'	221	221	0.00	4.52	0.54	0.70
7	A"	1246	1246	18.62	3.02	0.75	0.86
8	A"	763	763	139.27	2.79	0.75	0.86
9	A"	214	214	0.00	3.49	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.674	-0.136	0.000
H2	-1.572	0.458	0.000
Br3	0.815	1.111	0.000
Cl4	-0.674	-1.133	1.461
Cl5	-0.674	-1.133	-1.461

	C1	H2	Br3	Cl4	Cl5
C1		1.0773	1.9411	1.7690	1.7690
H2	1.0773		2.4746	2.3398	2.3398
Br3	1.9411	2.4746		3.0632	3.0632
Cl4	1.7690	2.3398	3.0632		2.9221
Cl5	1.7690	2.3398	3.0632	2.9221

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.601	H2	C1	Cl4	108.111
H2	C1	Cl5	108.111	Br3	C1	Cl4	111.219
Br3	C1	Cl5	111.219	Cl4	C1	Cl5	111.363

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ-PP

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: B2PLYP=FULLultrafine/cc-pVTZ-PP

States and conformations

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