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Geometry for CH3CBr3 (1,1,1-tribromoethane) 1A1 C3V

1910171554
InChI=1S/C2H3Br3/c1-2(3,4)5/h1H3 INChIKey=ZDUOUNIIAGIPSD-UHFFFAOYSA-N

QCISD(T)/6-31G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.4674   0.0000 0.0000 0.4674
C2 0.0000 0.0000 1.9883   0.0000 0.0000 1.9883
Br3 0.0000 1.8470 -0.2075   0.0000 1.8470 -0.2075
Br4 1.5995 -0.9235 -0.2075   1.5995 -0.9235 -0.2075
Br5 -1.5995 -0.9235 -0.2075   -1.5995 -0.9235 -0.2075
H6 0.0000 -1.0341 2.3517   0.0000 -1.0341 2.3517
H7 0.8955 0.5170 2.3517   0.8955 0.5170 2.3517
H8 -0.8955 0.5170 2.3517   -0.8955 0.5170 2.3517
Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 H6 H7 H8
C1 1.5209 1.9664 1.9664 1.9664 2.1494 2.1494 2.1494
C2 1.5209 2.8693 2.8693 2.8693 1.0961 1.0961 1.0961
Br3 1.9664 2.8693 3.1990 3.1990 3.8536 3.0200 3.0200
Br4 1.9664 2.8693 3.1990 3.1990 3.0200 3.0200 3.8536
Br5 1.9664 2.8693 3.1990 3.1990 3.0200 3.8536 3.0200
H6 2.1494 1.0961 3.8536 3.0200 3.0200 1.7910 1.7910
H7 2.1494 1.0961 3.0200 3.0200 3.8536 1.7910 1.7910
H8 2.1494 1.0961 3.0200 3.8536 3.0200 1.7910 1.7910
Maximum atom distance is 3.8536Å between atoms Br3 and H6.
picture of 1,1,1-tribromoethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 Br3 110.074 C2 C1 Br4 110.074
C2 C1 Br5 110.074 Br3 C1 Br4 108.862
Br3 C1 Br5 108.862 Br4 C1 Br5 108.862
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 109.365 C1 C2 H7 109.365
C1 C2 H8 109.365 H6 C2 H7 109.577
H6 C2 H8 109.577 H7 C2 H8 109.578

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.