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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
B1B95/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.8379 |
0.0000 |
|
-0.5546 |
-0.6282 |
0.0000 |
| C2 |
1.5015 |
0.6549 |
0.0000 |
|
-1.5590 |
0.5028 |
0.0000 |
| C3 |
2.2227 |
1.9975 |
0.0000 |
|
-2.9882 |
-0.0264 |
0.0000 |
| Br4 |
-0.9274 |
-0.8810 |
0.0000 |
|
1.2782 |
0.0467 |
0.0000 |
| H5 |
-0.3517 |
1.3613 |
0.8879 |
|
-0.6373 |
-1.2533 |
0.8879 |
| H6 |
-0.3517 |
1.3613 |
-0.8879 |
|
-0.6373 |
-1.2533 |
-0.8879 |
| H7 |
1.7899 |
0.0687 |
0.8768 |
|
-1.3873 |
1.1331 |
0.8768 |
| H8 |
1.7899 |
0.0687 |
-0.8768 |
|
-1.3873 |
1.1331 |
-0.8768 |
| H9 |
3.3055 |
1.8546 |
0.0000 |
|
-3.7054 |
0.7973 |
0.0000 |
| H10 |
1.9657 |
2.5885 |
-0.8835 |
|
-3.1867 |
-0.6395 |
-0.8835 |
| H11 |
1.9657 |
2.5885 |
0.8835 |
|
-3.1867 |
-0.6395 |
0.8835 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
Br4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5126 |
2.5069 |
1.9531 |
1.0890 |
1.0890 |
2.1364 |
2.1364 |
3.4583 |
2.7765 |
2.7765 |
| C2 |
1.5126 |
|
1.5240 |
2.8737 |
2.1730 |
2.1730 |
1.0934 |
1.0934 |
2.1665 |
2.1760 |
2.1760 |
| C3 |
2.5069 |
1.5240 |
| 4.2671 |
2.7965 |
2.7965 |
2.1624 |
2.1624 |
1.0922 |
1.0936 |
1.0936 |
| Br4 |
1.9531 |
2.8737 |
4.2671 |
| 2.4794 |
2.4794 |
3.0091 |
3.0091 |
5.0399 |
4.6030 |
4.6030 |
| H5 |
1.0890 |
2.1730 |
2.7965 |
2.4794 |
| 1.7757 |
2.5015 |
3.0613 |
3.7956 |
3.1645 |
2.6223 |
| H6 |
1.0890 |
2.1730 |
2.7965 |
2.4794 |
1.7757 |
| 3.0613 |
2.5015 |
3.7956 |
2.6223 |
3.1645 |
| H7 |
2.1364 |
1.0934 |
2.1624 |
3.0091 |
2.5015 |
3.0613 |
| 1.7537 |
2.5010 |
3.0788 |
2.5259 |
| H8 |
2.1364 |
1.0934 |
2.1624 |
3.0091 |
3.0613 |
2.5015 |
1.7537 |
| 2.5010 |
2.5259 |
3.0788 |
| H9 |
3.4583 |
2.1665 |
1.0922 |
5.0399 |
3.7956 |
3.7956 |
2.5010 |
2.5010 |
| 1.7647 |
1.7647 |
| H10 |
2.7765 |
2.1760 |
1.0936 |
4.6030 |
3.1645 |
2.6223 |
3.0788 |
2.5259 |
1.7647 |
| 1.7670 |
| H11 |
2.7765 |
2.1760 |
1.0936 |
4.6030 |
2.6223 |
3.1645 |
2.5259 |
3.0788 |
1.7647 |
1.7670 |
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Maximum atom distance is 5.0399Å
between atoms Br4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
111.290 |
|
C2 |
C1 |
Br4 |
111.396 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.071 |
|
C1 |
C2 |
H8 |
109.071 |
|
C2 |
C1 |
H5 |
112.257 |
|
C2 |
C1 |
H6 |
112.257 |
|
C2 |
C3 |
H9 |
110.727 |
|
C2 |
C3 |
H10 |
111.402 |
|
C2 |
C3 |
H11 |
111.402 |
|
C3 |
C2 |
H7 |
110.329 |
|
C3 |
C2 |
H8 |
110.329 |
|
Br4 |
C1 |
H5 |
105.643 |
|
Br4 |
C1 |
H6 |
105.643 |
|
H5 |
C1 |
H6 |
109.231 |
|
H7 |
C2 |
H8 |
106.626 |
|
H9 |
C3 |
H10 |
107.676 |
|
H9 |
C3 |
H11 |
107.676 |
|
H10 |
C3 |
H11 |
107.785 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.