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	hartrees
Energy at 0K	-3530.767117
Energy at 298.15K
HF Energy	-3530.767117
Nuclear repulsion energy	394.378013

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'	3214	3214	0.46	69.79	0.28	0.43
2	A'	1220	1220	37.43	6.05	0.64	0.78
3	A'	752	752	129.82	4.59	0.69	0.82
4	A'	622	622	17.79	10.10	0.04	0.07
5	A'	341	341	0.30	7.81	0.25	0.39
6	A'	230	230	0.05	4.82	0.58	0.74
7	A"	1269	1269	23.66	7.15	0.75	0.86
8	A"	794	794	149.81	3.16	0.75	0.86
9	A"	224	224	0.04	3.82	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.672	-0.136	0.000
H2	-1.577	0.463	0.000
Br3	0.813	1.108	0.000
Cl4	-0.672	-1.130	1.466
Cl5	-0.672	-1.130	-1.466

	C1	H2	Br3	Cl4	Cl5
C1		1.0853	1.9366	1.7712	1.7712
H2	1.0853		2.4751	2.3465	2.3465
Br3	1.9366	2.4751		3.0599	3.0599
Cl4	1.7712	2.3465	3.0599		2.9313
Cl5	1.7712	2.3465	3.0599	2.9313

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.550	H2	C1	Cl4	108.042
H2	C1	Cl5	108.042	Br3	C1	Cl4	111.146
Br3	C1	Cl5	111.146	Cl4	C1	Cl5	111.681

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

using model chemistry: wB97X-D/6-31G**

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	-0.331
2	H	0.257
3	Br	-0.022
4	Cl	0.048
5	Cl	0.048

	x	y	z	Total
	-0.894	0.800	0.000	1.200
CHELPG
AIM
ESP

	x	y	z
x	5.770	1.670	0.000
y	1.670	7.119	0.000
z	0.000	0.000	7.482

<r²>	233.871
(<r²>)^1/2	15.293

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

using model chemistry: wB97X-D/6-31G**

States and conformations

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