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	hartrees
Energy at 0K	-3533.280639
Energy at 298.15K
HF Energy	-3533.280639
Nuclear repulsion energy	393.995156

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'	3198	3061	3.19	58.07	0.18	0.30
2	A'	1193	1142	32.01	3.35	0.55	0.71
3	A'	749	717	122.38	5.84	0.69	0.82
4	A'	620	593	13.03	14.09	0.04	0.08
5	A'	336	322	0.14	6.76	0.13	0.23
6	A'	226	217	0.02	3.44	0.50	0.67
7	A"	1222	1170	17.77	2.13	0.75	0.86
8	A"	784	751	137.29	3.51	0.75	0.86
9	A"	219	210	0.00	2.35	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.673	-0.129	0.000
H2	-1.588	0.464	0.000
Br3	0.815	1.110	0.000
Cl4	-0.673	-1.133	1.464
Cl5	-0.673	-1.133	-1.464

	C1	H2	Br3	Cl4	Cl5
C1		1.0905	1.9361	1.7750	1.7750
H2	1.0905		2.4877	2.3519	2.3519
Br3	1.9361	2.4877		3.0638	3.0638
Cl4	1.7750	2.3519	3.0638		2.9277
Cl5	1.7750	2.3519	3.0638	2.9277

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	107.231	H2	C1	Cl4	107.926
H2	C1	Cl5	107.926	Br3	C1	Cl4	111.223
Br3	C1	Cl5	111.223	Cl4	C1	Cl5	111.119

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

using model chemistry: wB97X-D/aug-cc-pVDZ

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	-0.784
2	H	0.130
3	Br	0.410
4	Cl	0.122
5	Cl	0.122

	x	y	z	Total
	-0.828	0.664	0.000	1.061
CHELPG
AIM
ESP

	x	y	z
x	8.299	1.697	0.000
y	1.697	9.581	0.000
z	0.000	0.000	9.787

<r²>	234.495
(<r²>)^1/2	15.313

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

using model chemistry: wB97X-D/aug-cc-pVDZ

States and conformations

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