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	hartrees
Energy at 0K	-3533.297358
Energy at 298.15K
HF Energy	-3533.297358
Nuclear repulsion energy	387.296110

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'	3106	3106	0.92	65.58	0.22	0.36
2	A'	1140	1140	32.46	3.11	0.52	0.68
3	A'	644	644	113.39	4.21	0.44	0.61
4	A'	552	552	58.77	11.57	0.10	0.18
5	A'	310	310	0.13	9.06	0.19	0.32
6	A'	205	205	0.46	6.18	0.51	0.67
7	A"	1188	1188	17.43	2.45	0.75	0.86
8	A"	669	669	165.45	2.32	0.75	0.86
9	A"	200	200	0.02	4.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.683	-0.154	0.000
H2	-1.588	0.446	0.000
Br3	0.826	1.140	0.000
Cl4	-0.683	-1.159	1.482
Cl5	-0.683	-1.159	-1.482

	C1	H2	Br3	Cl4	Cl5
C1		1.0859	1.9881	1.7903	1.7903
H2	1.0859		2.5119	2.3644	2.3644
Br3	1.9881	2.5119		3.1237	3.1237
Cl4	1.7903	2.3644	3.1237		2.9639
Cl5	1.7903	2.3644	3.1237	2.9639

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	105.833	H2	C1	Cl4	108.067
H2	C1	Cl5	108.067	Br3	C1	Cl4	111.421
Br3	C1	Cl5	111.421	Cl4	C1	Cl5	111.741

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

using model chemistry: BLYP/Def2TZVPP

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	-0.030
2	H	0.196
3	Br	-0.051
4	Cl	-0.057
5	Cl	-0.057

	x	y	z	Total
	-0.901	0.441	0.000	1.003
CHELPG
AIM
ESP

	x	y	z
x	7.606	2.074	0.000
y	2.074	9.207	0.000
z	0.000	0.000	9.366

<r²>	241.930
(<r²>)^1/2	15.554

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

using model chemistry: BLYP/Def2TZVPP

States and conformations

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