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	hartrees
Energy at 0K	-1376.052799
Energy at 298.15K
HF Energy	-1376.052799
Nuclear repulsion energy	317.749237

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'	3200	3200	1.32	60.37	0.20	0.33
2	A'	1209	1209	34.29	4.25	0.57	0.73
3	A'	749	749	123.10	4.65	0.74	0.85
4	A'	621	621	13.46	10.93	0.04	0.07
5	A'	335	335	0.15	7.03	0.20	0.34
6	A'	224	224	0.04	4.20	0.55	0.71
7	A"	1248	1248	17.88	3.01	0.75	0.86
8	A"	784	784	136.10	2.71	0.75	0.86
9	A"	216	216	0.00	3.30	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.670	-0.135	0.000
H2	-1.574	0.456	0.000
Br3	0.810	1.109	0.000
Cl4	-0.670	-1.132	1.459
Cl5	-0.670	-1.132	-1.459

	C1	H2	Br3	Cl4	Cl5
C1		1.0805	1.9336	1.7666	1.7666
H2	1.0805		2.4727	2.3380	2.3380
Br3	1.9336	2.4727		3.0561	3.0561
Cl4	1.7666	2.3380	3.0561		2.9171
Cl5	1.7666	2.3380	3.0561	2.9171

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.810	H2	C1	Cl4	107.971
H2	C1	Cl5	107.971	Br3	C1	Cl4	111.285
Br3	C1	Cl5	111.285	Cl4	C1	Cl5	111.300

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

using model chemistry: wB97X-D/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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Number	Element	Mulliken
1	C	-0.076
2	H	0.162
3	Br	0.012
4	Cl	-0.049
5	Cl	-0.049

	x	y	z	Total
	-0.805	0.701	0.000	1.067
CHELPG
AIM
ESP

	x	y	z
x	6.903	1.789	0.000
y	1.789	8.308	0.000
z	0.000	0.000	8.597

<r²>	214.076
(<r²>)^1/2	14.631

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

using model chemistry: wB97X-D/cc-pVTZ-PP

States and conformations

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