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	hartrees
Energy at 0K	-3533.184015
Energy at 298.15K
HF Energy	-3533.184015
Nuclear repulsion energy	391.597476

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'	3191	3191	0.13	65.80	0.26	0.41
2	A'	1189	1189	44.56	5.77	0.66	0.80
3	A'	697	697	154.08	4.19	0.56	0.72
4	A'	591	591	34.31	10.05	0.06	0.11
5	A'	328	328	0.06	9.97	0.27	0.42
6	A'	218	218	0.17	6.88	0.57	0.73
7	A"	1245	1245	25.34	5.72	0.75	0.86
8	A"	729	729	196.84	2.47	0.75	0.86
9	A"	212	212	0.00	5.69	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.670	-0.149	0.000
H2	-1.578	0.440	0.000
Br3	0.810	1.128	0.000
Cl4	-0.670	-1.148	1.470
Cl5	-0.670	-1.148	-1.470

	C1	H2	Br3	Cl4	Cl5
C1		1.0821	1.9548	1.7776	1.7776
H2	1.0821		2.4853	2.3466	2.3466
Br3	1.9548	2.4853		3.0874	3.0874
Cl4	1.7776	2.3466	3.0874		2.9408
Cl5	1.7776	2.3466	3.0874	2.9408

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.261	H2	C1	Cl4	107.799
H2	C1	Cl5	107.799	Br3	C1	Cl4	111.534
Br3	C1	Cl5	111.534	Cl4	C1	Cl5	111.622

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	-0.373
2	H	0.267
3	Br	0.056
4	Cl	0.025
5	Cl	0.025

	x	y	z	Total
	-0.905	0.736	0.000	1.167
CHELPG
AIM
ESP

	x	y	z
x	5.698	2.069	0.000
y	2.069	7.432	0.000
z	0.000	0.000	7.832

<r²>	237.517
(<r²>)^1/2	15.412

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-)