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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
PBEPBE/6-311G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.8443 |
0.0000 |
|
-0.5478 |
-0.6424 |
0.0000 |
C2 |
1.5135 |
0.6886 |
0.0000 |
|
-1.5984 |
0.4582 |
0.0000 |
C3 |
2.2102 |
2.0569 |
0.0000 |
|
-3.0164 |
-0.1308 |
0.0000 |
Br4 |
-0.9267 |
-0.9059 |
0.0000 |
|
1.2929 |
0.0879 |
0.0000 |
H5 |
-0.3651 |
1.3628 |
0.8959 |
|
-0.6065 |
-1.2738 |
0.8959 |
H6 |
-0.3651 |
1.3628 |
-0.8959 |
|
-0.6065 |
-1.2738 |
-0.8959 |
H7 |
1.8194 |
0.1068 |
0.8842 |
|
-1.4536 |
1.0994 |
0.8842 |
H8 |
1.8194 |
0.1068 |
-0.8842 |
|
-1.4536 |
1.0994 |
-0.8842 |
H9 |
3.3035 |
1.9341 |
0.0000 |
|
-3.7686 |
0.6721 |
0.0000 |
H10 |
1.9404 |
2.6471 |
-0.8902 |
|
-3.1941 |
-0.7550 |
-0.8902 |
H11 |
1.9404 |
2.6471 |
0.8902 |
|
-3.1941 |
-0.7550 |
0.8902 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
Br4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
C1 |
|
1.5215 |
2.5210 |
1.9803 |
1.0977 |
1.0977 |
2.1531 |
2.1531 |
3.4786 |
2.7943 |
2.7943 |
C2 |
1.5215 |
|
1.5355 |
2.9150 |
2.1878 |
2.1878 |
1.1017 |
1.1017 |
2.1807 |
2.1933 |
2.1933 |
C3 |
2.5210 |
1.5355 |
| 4.3149 |
2.8137 |
2.8137 |
2.1765 |
2.1765 |
1.1002 |
1.1016 |
1.1016 |
Br4 |
1.9803 |
2.9150 |
4.3149 |
| 2.5030 |
2.5030 |
3.0576 |
3.0576 |
5.0951 |
4.6515 |
4.6515 |
H5 |
1.0977 |
2.1878 |
2.8137 |
2.5030 |
| 1.7919 |
2.5199 |
3.0852 |
3.8195 |
3.1867 |
2.6391 |
H6 |
1.0977 |
2.1878 |
2.8137 |
2.5030 |
1.7919 |
| 3.0852 |
2.5199 |
3.8195 |
2.6391 |
3.1867 |
H7 |
2.1531 |
1.1017 |
2.1765 |
3.0576 |
2.5199 |
3.0852 |
| 1.7684 |
2.5146 |
3.1010 |
2.5432 |
H8 |
2.1531 |
1.1017 |
2.1765 |
3.0576 |
3.0852 |
2.5199 |
1.7684 |
| 2.5146 |
2.5432 |
3.1010 |
H9 |
3.4786 |
2.1807 |
1.1002 |
5.0951 |
3.8195 |
3.8195 |
2.5146 |
2.5146 |
| 1.7774 |
1.7774 |
H10 |
2.7943 |
2.1933 |
1.1016 |
4.6515 |
3.1867 |
2.6391 |
3.1010 |
2.5432 |
1.7774 |
| 1.7803 |
H11 |
2.7943 |
2.1933 |
1.1016 |
4.6515 |
2.6391 |
3.1867 |
2.5432 |
3.1010 |
1.7774 |
1.7803 |
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Maximum atom distance is 5.0951Å
between atoms Br4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
111.108 |
|
C2 |
C1 |
Br4 |
112.028 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
109.282 |
|
C1 |
C2 |
H8 |
109.282 |
C2 |
C1 |
H5 |
112.287 |
|
C2 |
C1 |
H6 |
112.287 |
C2 |
C3 |
H9 |
110.572 |
|
C2 |
C3 |
H10 |
111.491 |
C2 |
C3 |
H11 |
111.491 |
|
C3 |
C2 |
H7 |
110.155 |
C3 |
C2 |
H8 |
110.155 |
|
Br4 |
C1 |
H5 |
105.176 |
Br4 |
C1 |
H6 |
105.176 |
|
H5 |
C1 |
H6 |
109.416 |
H7 |
C2 |
H8 |
106.753 |
|
H9 |
C3 |
H10 |
107.651 |
H9 |
C3 |
H11 |
107.651 |
|
H10 |
C3 |
H11 |
107.810 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.