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	hartrees
Energy at 0K	-3532.472093
Energy at 298.15K
HF Energy	-3532.284236
Nuclear repulsion energy	391.686068

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'	3203	3069	0.17	73.13	0.24	0.38
2	A'	1192	1142	38.84	4.84	0.66	0.79
3	A'	724	694	132.66	4.20	0.61	0.76
4	A'	603	578	23.19	9.60	0.05	0.09
5	A'	331	317	0.20	8.76	0.25	0.40
6	A'	222	213	0.01	5.86	0.58	0.74
7	A"	1230	1179	21.57	5.01	0.75	0.86
8	A"	766	734	153.46	2.57	0.75	0.86
9	A"	216	207	0.01	4.91	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.675	-0.141	0.000
H2	-1.588	0.458	0.000
Br3	0.817	1.121	0.000
Cl4	-0.675	-1.143	1.470
Cl5	-0.675	-1.143	-1.470

	C1	H2	Br3	Cl4	Cl5
C1		1.0921	1.9536	1.7795	1.7795
H2	1.0921		2.4946	2.3578	2.3578
Br3	1.9536	2.4946		3.0844	3.0844
Cl4	1.7795	2.3578	3.0844		2.9405
Cl5	1.7795	2.3578	3.0844	2.9405

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.529	H2	C1	Cl4	107.984
H2	C1	Cl5	107.984	Br3	C1	Cl4	111.340
Br3	C1	Cl5	111.340	Cl4	C1	Cl5	111.422

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

using model chemistry: B2PLYP=FULLultrafine/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	-0.163
2	H	0.150
3	Br	0.023
4	Cl	-0.005
5	Cl	-0.005

	x	y	z	Total
	-0.855	0.666	0.000	1.084
CHELPG
AIM
ESP

	x	y	z
x	5.542	1.872	0.000
y	1.872	6.959	0.001
z	0.000	0.001	7.259

<r²>	236.849
(<r²>)^1/2	15.390

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVDZ

States and conformations

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