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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/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.8539 |
0.0000 |
|
-0.5670 |
-0.6385 |
0.0000 |
| C2 |
1.5219 |
0.6360 |
0.0000 |
|
-1.5603 |
0.5349 |
0.0000 |
| C3 |
2.2680 |
1.9962 |
0.0000 |
|
-3.0213 |
0.0133 |
0.0000 |
| Br4 |
-0.9438 |
-0.8796 |
0.0000 |
|
1.2898 |
0.0310 |
0.0000 |
| H5 |
-0.3315 |
1.3836 |
0.8949 |
|
-0.6709 |
-1.2547 |
0.8949 |
| H6 |
-0.3315 |
1.3836 |
-0.8949 |
|
-0.6709 |
-1.2547 |
-0.8949 |
| H7 |
1.7980 |
0.0529 |
0.8845 |
|
-1.3795 |
1.1543 |
0.8845 |
| H8 |
1.7980 |
0.0529 |
-0.8845 |
|
-1.3795 |
1.1543 |
-0.8845 |
| H9 |
3.3510 |
1.8360 |
0.0000 |
|
-3.7248 |
0.8523 |
0.0000 |
| H10 |
2.0051 |
2.5796 |
-0.8892 |
|
-3.2122 |
-0.5974 |
-0.8892 |
| H11 |
2.0051 |
2.5796 |
0.8892 |
|
-3.2122 |
-0.5974 |
0.8892 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
Br4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5374 |
2.5394 |
1.9738 |
1.0915 |
1.0915 |
2.1579 |
2.1579 |
3.4920 |
2.7909 |
2.7909 |
| C2 |
1.5374 |
|
1.5514 |
2.8942 |
2.1897 |
2.1897 |
1.0948 |
1.0948 |
2.1877 |
2.1912 |
2.1912 |
| C3 |
2.5394 |
1.5514 |
| 4.3111 |
2.8166 |
2.8166 |
2.1863 |
2.1863 |
1.0948 |
1.0955 |
1.0955 |
| Br4 |
1.9738 |
2.8942 |
4.3111 |
| 2.5096 |
2.5096 |
3.0281 |
3.0281 |
5.0814 |
4.6317 |
4.6317 |
| H5 |
1.0915 |
2.1897 |
2.8166 |
2.5096 |
| 1.7898 |
2.5111 |
3.0776 |
3.8166 |
3.1738 |
2.6249 |
| H6 |
1.0915 |
2.1897 |
2.8166 |
2.5096 |
1.7898 |
| 3.0776 |
2.5111 |
3.8166 |
2.6249 |
3.1738 |
| H7 |
2.1579 |
1.0948 |
2.1863 |
3.0281 |
2.5111 |
3.0776 |
| 1.7689 |
2.5246 |
3.0940 |
2.5352 |
| H8 |
2.1579 |
1.0948 |
2.1863 |
3.0281 |
3.0776 |
2.5111 |
1.7689 |
| 2.5246 |
2.5352 |
3.0940 |
| H9 |
3.4920 |
2.1877 |
1.0948 |
5.0814 |
3.8166 |
3.8166 |
2.5246 |
2.5246 |
| 1.7762 |
1.7762 |
| H10 |
2.7909 |
2.1912 |
1.0955 |
4.6317 |
3.1738 |
2.6249 |
3.0940 |
2.5352 |
1.7762 |
| 1.7784 |
| H11 |
2.7909 |
2.1912 |
1.0955 |
4.6317 |
2.6249 |
3.1738 |
2.5352 |
3.0940 |
1.7762 |
1.7784 |
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Maximum atom distance is 5.0814Å
between atoms Br4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
110.600 |
|
C2 |
C1 |
Br4 |
110.420 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.974 |
|
C1 |
C2 |
H8 |
108.974 |
|
C2 |
C1 |
H5 |
111.679 |
|
C2 |
C1 |
H6 |
111.679 |
|
C2 |
C3 |
H9 |
110.333 |
|
C2 |
C3 |
H10 |
110.579 |
|
C2 |
C3 |
H11 |
110.579 |
|
C3 |
C2 |
H7 |
110.225 |
|
C3 |
C2 |
H8 |
110.225 |
|
Br4 |
C1 |
H5 |
106.321 |
|
Br4 |
C1 |
H6 |
106.321 |
|
H5 |
C1 |
H6 |
110.149 |
|
H7 |
C2 |
H8 |
107.779 |
|
H9 |
C3 |
H10 |
108.378 |
|
H9 |
C3 |
H11 |
108.378 |
|
H10 |
C3 |
H11 |
108.523 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.