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	hartrees
Energy at 0K	-3530.967615
Energy at 298.15K	-3530.971950
HF Energy	-3530.967615
Nuclear repulsion energy	393.998086

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3180	3069	1.00
2	A'	1194	1152	31.13
3	A'	710	685	126.83
4	A'	608	587	15.54
5	A'	326	315	0.14
6	A'	219	212	0.02
7	A"	1225	1183	20.82
8	A"	731	705	149.07
9	A"	214	206	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.664	-0.130	0.000
H2	-1.583	0.446	0.000
Br3	0.804	1.114	0.000
Cl4	-0.664	-1.137	1.469
Cl5	-0.664	-1.137	-1.469

	C1	H2	Br3	Cl4	Cl5
C1		1.0842	1.9249	1.7814	1.7814
H2	1.0842		2.4794	2.3470	2.3470
Br3	1.9249	2.4794		3.0634	3.0634
Cl4	1.7814	2.3470	3.0634		2.9390
Cl5	1.7814	2.3470	3.0634	2.9390

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	107.662	H2	C1	Cl4	107.466
H2	C1	Cl5	107.466	Br3	C1	Cl4	111.429
Br3	C1	Cl5	111.429	Cl4	C1	Cl5	111.159

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

using model chemistry: B3LYP/6-31G(2df,p)

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	-0.152
2	H	0.214
3	Br	0.077
4	Cl	-0.070
5	Cl	-0.070

	x	y	z	Total
	-0.778	0.733	0.000	1.069
CHELPG
AIM
ESP

	x	y	z
x	6.971	1.695	0.000
y	1.695	8.387	0.000
z	0.000	0.000	8.714

<r²>	234.259
(<r²>)^1/2	15.306

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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