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	hartrees
Energy at 0K	-3533.182685
Energy at 298.15K
HF Energy	-3533.182685
Nuclear repulsion energy	391.551174

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'	3196	3078	0.09	64.67	0.27	0.43
2	A'	1206	1162	45.69	6.16	0.67	0.80
3	A'	697	671	153.55	4.17	0.55	0.71
4	A'	593	571	35.72	10.19	0.06	0.12
5	A'	328	316	0.06	9.99	0.27	0.42
6	A'	218	210	0.16	6.91	0.57	0.73
7	A"	1263	1217	25.80	6.06	0.75	0.86
8	A"	727	701	198.00	2.42	0.75	0.86
9	A"	212	204	0.00	5.72	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.670	-0.149	0.000
H2	-1.578	0.439	0.000
Br3	0.811	1.128	0.000
Cl4	-0.670	-1.148	1.471
Cl5	-0.670	-1.148	-1.471

	C1	H2	Br3	Cl4	Cl5
C1		1.0819	1.9553	1.7778	1.7778
H2	1.0819		2.4867	2.3464	2.3464
Br3	1.9553	2.4867		3.0877	3.0877
Cl4	1.7778	2.3464	3.0877		2.9411
Cl5	1.7778	2.3464	3.0877	2.9411

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.332	H2	C1	Cl4	107.783
H2	C1	Cl5	107.783	Br3	C1	Cl4	111.517
Br3	C1	Cl5	111.517	Cl4	C1	Cl5	111.619

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

using model chemistry: TPSSh/6-311G*

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	-0.481
2	H	0.345
3	Br	0.068
4	Cl	0.034
5	Cl	0.034

	x	y	z	Total
	-0.909	0.740	0.000	1.172
CHELPG
AIM
ESP

	x	y	z
x	5.685	2.067	0.000
y	2.067	7.416	0.000
z	0.000	0.000	7.818

<r²>	237.564
(<r²>)^1/2	15.413

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

using model chemistry: TPSSh/6-311G*

States and conformations

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