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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
B3LYP/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.8624 |
0.0000 |
|
-0.5769 |
-0.6410 |
0.0000 |
| C2 |
1.5184 |
0.7047 |
0.0000 |
|
-1.6001 |
0.4920 |
0.0000 |
| C3 |
2.1992 |
2.0933 |
0.0000 |
|
-3.0350 |
-0.0848 |
0.0000 |
| Br4 |
-0.9245 |
-0.9230 |
0.0000 |
|
1.3047 |
0.0676 |
0.0000 |
| H5 |
-0.3555 |
1.3760 |
0.8932 |
|
-0.6563 |
-1.2606 |
0.8932 |
| H6 |
-0.3555 |
1.3760 |
-0.8932 |
|
-0.6563 |
-1.2606 |
-0.8932 |
| H7 |
1.8248 |
0.1359 |
0.8841 |
|
-1.4473 |
1.1197 |
0.8841 |
| H8 |
1.8248 |
0.1359 |
-0.8841 |
|
-1.4473 |
1.1197 |
-0.8841 |
| H9 |
3.2890 |
1.9852 |
0.0000 |
|
-3.7727 |
0.7246 |
0.0000 |
| H10 |
1.9121 |
2.6672 |
-0.8884 |
|
-3.2056 |
-0.7034 |
-0.8884 |
| H11 |
1.9121 |
2.6672 |
0.8884 |
|
-3.2056 |
-0.7034 |
0.8884 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
Br4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5266 |
2.5203 |
2.0106 |
1.0899 |
1.0899 |
2.1539 |
2.1539 |
3.4754 |
2.7754 |
2.7754 |
| C2 |
1.5266 |
|
1.5465 |
2.9355 |
2.1817 |
2.1817 |
1.0950 |
1.0950 |
2.1851 |
2.1899 |
2.1899 |
| C3 |
2.5203 |
1.5465 |
| 4.3423 |
2.7998 |
2.7998 |
2.1802 |
2.1802 |
1.0952 |
1.0959 |
1.0959 |
| Br4 |
2.0106 |
2.9355 |
4.3423 |
| 2.5312 |
2.5312 |
3.0760 |
3.0760 |
5.1197 |
4.6611 |
4.6611 |
| H5 |
1.0899 |
2.1817 |
2.7998 |
2.5312 |
| 1.7863 |
2.5084 |
3.0741 |
3.8015 |
3.1596 |
2.6095 |
| H6 |
1.0899 |
2.1817 |
2.7998 |
2.5312 |
1.7863 |
| 3.0741 |
2.5084 |
3.8015 |
2.6095 |
3.1596 |
| H7 |
2.1539 |
1.0950 |
2.1802 |
3.0760 |
2.5084 |
3.0741 |
| 1.7682 |
2.5190 |
3.0914 |
2.5329 |
| H8 |
2.1539 |
1.0950 |
2.1802 |
3.0760 |
3.0741 |
2.5084 |
1.7682 |
| 2.5190 |
2.5329 |
3.0914 |
| H9 |
3.4754 |
2.1851 |
1.0952 |
5.1197 |
3.8015 |
3.8015 |
2.5190 |
2.5190 |
| 1.7749 |
1.7749 |
| H10 |
2.7754 |
2.1899 |
1.0959 |
4.6611 |
3.1596 |
2.6095 |
3.0914 |
2.5329 |
1.7749 |
| 1.7767 |
| H11 |
2.7754 |
2.1899 |
1.0959 |
4.6611 |
2.6095 |
3.1596 |
2.5329 |
3.0914 |
1.7749 |
1.7767 |
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Maximum atom distance is 5.1197Å
between atoms Br4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
110.188 |
|
C2 |
C1 |
Br4 |
111.447 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.389 |
|
C1 |
C2 |
H8 |
109.389 |
|
C2 |
C1 |
H5 |
111.907 |
|
C2 |
C1 |
H6 |
111.907 |
|
C2 |
C3 |
H9 |
110.453 |
|
C2 |
C3 |
H10 |
110.789 |
|
C2 |
C3 |
H11 |
110.789 |
|
C3 |
C2 |
H7 |
110.074 |
|
C3 |
C2 |
H8 |
110.074 |
|
Br4 |
C1 |
H5 |
105.575 |
|
Br4 |
C1 |
H6 |
105.575 |
|
H5 |
C1 |
H6 |
110.064 |
|
H7 |
C2 |
H8 |
107.682 |
|
H9 |
C3 |
H10 |
108.203 |
|
H9 |
C3 |
H11 |
108.203 |
|
H10 |
C3 |
H11 |
108.312 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.