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	hartrees
Energy at 0K	-81.722990
Energy at 298.15K	-81.727188
HF Energy	-81.722990
Nuclear repulsion energy	67.416432

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3247	3121	1.16
2	A'	1201	1154	36.99
3	A'	657	631	160.91
4	A'	563	541	23.94
5	A'	307	295	0.19
6	A'	210	201	0.03
7	A"	1228	1180	19.51
8	A"	681	655	169.47
9	A"	206	198	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.688	-0.138	0.000
H2	-1.610	0.433	0.000
Br3	0.833	1.164	0.000
Cl4	-0.688	-1.187	1.521
Cl5	-0.688	-1.187	-1.521

	C1	H2	Br3	Cl4	Cl5
C1		1.0845	2.0026	1.8474	1.8474
H2	1.0845		2.5499	2.4056	2.4056
Br3	2.0026	2.5499		3.1866	3.1866
Cl4	1.8474	2.4056	3.1866		3.0423
Cl5	1.8474	2.4056	3.1866	3.0423

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	107.629	H2	C1	Cl4	107.397
H2	C1	Cl5	107.397	Br3	C1	Cl4	111.660
Br3	C1	Cl5	111.660	Cl4	C1	Cl5	110.855

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

using model chemistry: B3LYP/LANL2DZ

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	-0.534
2	H	0.363
3	Br	0.095
4	Cl	0.038
5	Cl	0.038

	x	y	z	Total
	-0.969	1.111	0.000	1.474
CHELPG
AIM
ESP

	x	y	z
x	4.328	2.554	0.000
y	2.554	6.138	0.000
z	0.000	0.000	6.255

<r²>	107.105
(<r²>)^1/2	10.349

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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