|
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 CH3CH2CH2Br (n-propyl bromide)
1A' CS
1910171554
InChI=1S/C3H7Br/c1-2-3-4/h2-3H2,1H3 INChIKey=CYNYIHKIEHGYOZ-UHFFFAOYSA-N
MP2/6-311G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.8364 |
0.0000 |
|
-0.5549 |
-0.6258 |
0.0000 |
C2 |
1.5069 |
0.6571 |
0.0000 |
|
-1.5634 |
0.5081 |
0.0000 |
C3 |
2.2167 |
2.0129 |
0.0000 |
|
-2.9941 |
-0.0354 |
0.0000 |
Br4 |
-0.9273 |
-0.8855 |
0.0000 |
|
1.2813 |
0.0473 |
0.0000 |
H5 |
-0.3449 |
1.3629 |
0.8904 |
|
-0.6462 |
-1.2486 |
0.8904 |
H6 |
-0.3449 |
1.3629 |
-0.8904 |
|
-0.6462 |
-1.2486 |
-0.8904 |
H7 |
1.7993 |
0.0769 |
0.8799 |
|
-1.3973 |
1.1362 |
0.8799 |
H8 |
1.7993 |
0.0769 |
-0.8799 |
|
-1.3973 |
1.1362 |
-0.8799 |
H9 |
3.3012 |
1.8790 |
0.0000 |
|
-3.7166 |
0.7843 |
0.0000 |
H10 |
1.9521 |
2.5984 |
-0.8848 |
|
-3.1845 |
-0.6490 |
-0.8848 |
H11 |
1.9521 |
2.5984 |
0.8848 |
|
-3.1845 |
-0.6490 |
0.8848 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
Br4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
C1 |
|
1.5175 |
2.5096 |
1.9558 |
1.0905 |
1.0905 |
2.1421 |
2.1421 |
3.4619 |
2.7746 |
2.7746 |
C2 |
1.5175 |
|
1.5304 |
2.8818 |
2.1726 |
2.1726 |
1.0938 |
1.0938 |
2.1709 |
2.1794 |
2.1794 |
C3 |
2.5096 |
1.5304 |
| 4.2762 |
2.7888 |
2.7888 |
2.1671 |
2.1671 |
1.0927 |
1.0935 |
1.0935 |
Br4 |
1.9558 |
2.8818 |
4.2762 |
| 2.4875 |
2.4875 |
3.0224 |
3.0224 |
5.0520 |
4.6056 |
4.6056 |
H5 |
1.0905 |
2.1726 |
2.7888 |
2.4875 |
| 1.7809 |
2.5003 |
3.0636 |
3.7886 |
3.1550 |
2.6082 |
H6 |
1.0905 |
2.1726 |
2.7888 |
2.4875 |
1.7809 |
| 3.0636 |
2.5003 |
3.7886 |
2.6082 |
3.1550 |
H7 |
2.1421 |
1.0938 |
2.1671 |
3.0224 |
2.5003 |
3.0636 |
| 1.7598 |
2.5055 |
3.0814 |
2.5261 |
H8 |
2.1421 |
1.0938 |
2.1671 |
3.0224 |
3.0636 |
2.5003 |
1.7598 |
| 2.5055 |
2.5261 |
3.0814 |
H9 |
3.4619 |
2.1709 |
1.0927 |
5.0520 |
3.7886 |
3.7886 |
2.5055 |
2.5055 |
| 1.7665 |
1.7665 |
H10 |
2.7746 |
2.1794 |
1.0935 |
4.6056 |
3.1550 |
2.6082 |
3.0814 |
2.5261 |
1.7665 |
| 1.7696 |
H11 |
2.7746 |
2.1794 |
1.0935 |
4.6056 |
2.6082 |
3.1550 |
2.5261 |
3.0814 |
1.7665 |
1.7696 |
|
Maximum atom distance is 5.0520Å
between atoms Br4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
110.849 |
|
C2 |
C1 |
Br4 |
111.516 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
109.158 |
|
C1 |
C2 |
H8 |
109.158 |
C2 |
C1 |
H5 |
111.786 |
|
C2 |
C1 |
H6 |
111.786 |
C2 |
C3 |
H9 |
110.596 |
|
C2 |
C3 |
H10 |
111.230 |
C2 |
C3 |
H11 |
111.230 |
|
C3 |
C2 |
H7 |
110.236 |
C3 |
C2 |
H8 |
110.236 |
|
Br4 |
C1 |
H5 |
105.971 |
Br4 |
C1 |
H6 |
105.971 |
|
H5 |
C1 |
H6 |
109.489 |
H7 |
C2 |
H8 |
107.120 |
|
H9 |
C3 |
H10 |
107.805 |
H9 |
C3 |
H11 |
107.805 |
|
H10 |
C3 |
H11 |
108.028 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.