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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for CH3CH2CH2Br (n-propyl bromide)
1A' CS
1910171554
InChI=1S/C3H7Br/c1-2-3-4/h2-3H2,1H3 INChIKey=CYNYIHKIEHGYOZ-UHFFFAOYSA-N
MP2=FULL/6-311G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.8308 |
0.0000 |
|
-0.5509 |
-0.6219 |
0.0000 |
C2 |
1.5064 |
0.6549 |
0.0000 |
|
-1.5618 |
0.5086 |
0.0000 |
C3 |
2.2122 |
2.0099 |
0.0000 |
|
-2.9887 |
-0.0376 |
0.0000 |
Br4 |
-0.9262 |
-0.8834 |
0.0000 |
|
1.2791 |
0.0471 |
0.0000 |
H5 |
-0.3425 |
1.3619 |
0.8884 |
|
-0.6467 |
-1.2465 |
0.8884 |
H6 |
-0.3425 |
1.3619 |
-0.8884 |
|
-0.6467 |
-1.2465 |
-0.8884 |
H7 |
1.8010 |
0.0747 |
0.8786 |
|
-1.3976 |
1.1384 |
0.8786 |
H8 |
1.8010 |
0.0747 |
-0.8786 |
|
-1.3976 |
1.1384 |
-0.8786 |
H9 |
3.2967 |
1.8816 |
0.0000 |
|
-3.7154 |
0.7776 |
0.0000 |
H10 |
1.9463 |
2.5950 |
-0.8841 |
|
-3.1776 |
-0.6519 |
-0.8841 |
H11 |
1.9463 |
2.5950 |
0.8841 |
|
-3.1776 |
-0.6519 |
0.8841 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
Br4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
C1 |
|
1.5166 |
2.5068 |
1.9484 |
1.0902 |
1.0902 |
2.1418 |
2.1418 |
3.4601 |
2.7716 |
2.7716 |
C2 |
1.5166 |
|
1.5278 |
2.8782 |
2.1696 |
2.1696 |
1.0934 |
1.0934 |
2.1703 |
2.1769 |
2.1769 |
C3 |
2.5068 |
1.5278 |
| 4.2686 |
2.7813 |
2.7813 |
2.1648 |
2.1648 |
1.0921 |
1.0930 |
1.0930 |
Br4 |
1.9484 |
2.8782 |
4.2686 |
| 2.4842 |
2.4842 |
3.0212 |
3.0212 |
5.0476 |
4.5970 |
4.5970 |
H5 |
1.0902 |
2.1696 |
2.7813 |
2.4842 |
| 1.7768 |
2.5003 |
3.0617 |
3.7820 |
3.1465 |
2.5998 |
H6 |
1.0902 |
2.1696 |
2.7813 |
2.4842 |
1.7768 |
| 3.0617 |
2.5003 |
3.7820 |
2.5998 |
3.1465 |
H7 |
2.1418 |
1.0934 |
2.1648 |
3.0212 |
2.5003 |
3.0617 |
| 1.7572 |
2.5048 |
3.0790 |
2.5245 |
H8 |
2.1418 |
1.0934 |
2.1648 |
3.0212 |
3.0617 |
2.5003 |
1.7572 |
| 2.5048 |
2.5245 |
3.0790 |
H9 |
3.4601 |
2.1703 |
1.0921 |
5.0476 |
3.7820 |
3.7820 |
2.5048 |
2.5048 |
| 1.7647 |
1.7647 |
H10 |
2.7716 |
2.1769 |
1.0930 |
4.5970 |
3.1465 |
2.5998 |
3.0790 |
2.5245 |
1.7647 |
| 1.7681 |
H11 |
2.7716 |
2.1769 |
1.0930 |
4.5970 |
2.5998 |
3.1465 |
2.5245 |
3.0790 |
1.7647 |
1.7681 |
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Maximum atom distance is 5.0476Å
between atoms Br4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
110.857 |
|
C2 |
C1 |
Br4 |
111.723 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
109.223 |
|
C1 |
C2 |
H8 |
109.223 |
C2 |
C1 |
H5 |
111.625 |
|
C2 |
C1 |
H6 |
111.625 |
C2 |
C3 |
H9 |
110.769 |
|
C2 |
C3 |
H10 |
111.245 |
C2 |
C3 |
H11 |
111.245 |
|
C3 |
C2 |
H7 |
110.251 |
C3 |
C2 |
H8 |
110.251 |
|
Br4 |
C1 |
H5 |
106.214 |
Br4 |
C1 |
H6 |
106.214 |
|
H5 |
C1 |
H6 |
109.151 |
H7 |
C2 |
H8 |
106.946 |
|
H9 |
C3 |
H10 |
107.730 |
H9 |
C3 |
H11 |
107.730 |
|
H10 |
C3 |
H11 |
107.966 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.