|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CHBr3 (bromoform)
1A1 C3V
1910171554
InChI=1S/CHBr3/c2-1(3)4/h1H INChIKey=DIKBFYAXUHHXCS-UHFFFAOYSA-N
MP3/6-31G*
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.5448 |
|
0.0000 |
-0.0000 |
0.5448 |
H2 |
0.0000 |
0.0000 |
1.6268 |
|
0.0000 |
-0.0000 |
1.6268 |
Br3 |
0.0000 |
1.8501 |
-0.0466 |
|
1.8501 |
0.0000 |
-0.0466 |
Br4 |
1.6022 |
-0.9250 |
-0.0466 |
|
-0.9250 |
1.6022 |
-0.0466 |
Br5 |
-1.6022 |
-0.9250 |
-0.0466 |
|
-0.9250 |
-1.6022 |
-0.0466 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
Br3 |
Br4 |
Br5 |
C1 |
|
1.0820 |
1.9423 |
1.9423 |
1.9423 |
H2 |
1.0820 |
| 2.4947 |
2.4947 |
2.4947 |
Br3 |
1.9423 |
2.4947 |
| 3.2045 |
3.2045 |
Br4 |
1.9423 |
2.4947 |
3.2045 |
| 3.2045 |
Br5 |
1.9423 |
2.4947 |
3.2045 |
3.2045 |
|
Maximum atom distance is 3.2045Å
between atoms Br3 and Br4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br3 |
C1 |
Br4 |
111.157 |
|
Br3 |
C1 |
Br5 |
111.157 |
Br4 |
C1 |
Br5 |
111.157 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
Br3 |
107.727 |
|
H2 |
C1 |
Br4 |
107.727 |
H2 |
C1 |
Br5 |
107.727 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.