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	hartrees
Energy at 0K	-3530.669195
Energy at 298.15K
HF Energy	-3530.669195
Nuclear repulsion energy	392.105985

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'	3201	3069	0.33	73.15	0.28	0.44
2	A'	1192	1142	39.52	5.70	0.65	0.79
3	A'	701	672	142.66	3.92	0.49	0.65
4	A'	595	570	35.25	9.95	0.05	0.09
5	A'	328	314	0.28	9.38	0.24	0.38
6	A'	219	210	0.01	5.64	0.57	0.72
7	A"	1247	1196	24.72	7.04	0.75	0.86
8	A"	737	707	179.75	2.65	0.75	0.86
9	A"	213	205	0.02	4.40	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.677	-0.141	0.000
H2	-1.579	0.462	0.000
Br3	0.819	1.115	0.000
Cl4	-0.677	-1.137	1.473
Cl5	-0.677	-1.137	-1.473

	C1	H2	Br3	Cl4	Cl5
C1		1.0846	1.9531	1.7780	1.7780
H2	1.0846		2.4848	2.3534	2.3534
Br3	1.9531	2.4848		3.0786	3.0786
Cl4	1.7780	2.3534	3.0786		2.9455
Cl5	1.7780	2.3534	3.0786	2.9455

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.222	H2	C1	Cl4	108.140
H2	C1	Cl5	108.140	Br3	C1	Cl4	111.116
Br3	C1	Cl5	111.116	Cl4	C1	Cl5	111.852

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

using model chemistry: TPSSh/6-31G**

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	-0.347
2	H	0.260
3	Br	-0.018
4	Cl	0.052
5	Cl	0.052

	x	y	z	Total
	-0.926	0.737	0.000	1.183
CHELPG
AIM
ESP

	x	y	z
x	5.882	1.805	0.000
y	1.805	7.340	0.000
z	0.000	0.000	7.731

<r²>	236.257
(<r²>)^1/2	15.371

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

using model chemistry: TPSSh/6-31G**

States and conformations

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