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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
TPSSh/6-31G(2df,p)
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.8353 |
0.0000 |
|
-0.5588 |
-0.6208 |
0.0000 |
C2 |
1.5082 |
0.6329 |
0.0000 |
|
-1.5444 |
0.5386 |
0.0000 |
C3 |
2.2471 |
1.9795 |
0.0000 |
|
-2.9945 |
0.0321 |
0.0000 |
Br4 |
-0.9353 |
-0.8704 |
0.0000 |
|
1.2775 |
0.0212 |
0.0000 |
H5 |
-0.3485 |
1.3591 |
0.8908 |
|
-0.6503 |
-1.2433 |
0.8908 |
H6 |
-0.3485 |
1.3591 |
-0.8908 |
|
-0.6503 |
-1.2433 |
-0.8908 |
H7 |
1.7914 |
0.0459 |
0.8798 |
|
-1.3621 |
1.1643 |
0.8798 |
H8 |
1.7914 |
0.0459 |
-0.8798 |
|
-1.3621 |
1.1643 |
-0.8798 |
H9 |
3.3299 |
1.8221 |
0.0000 |
|
-3.6939 |
0.8735 |
0.0000 |
H10 |
1.9944 |
2.5727 |
-0.8857 |
|
-3.2036 |
-0.5778 |
-0.8857 |
H11 |
1.9944 |
2.5727 |
0.8857 |
|
-3.2036 |
-0.5778 |
0.8857 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
Br4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
C1 |
|
1.5217 |
2.5216 |
1.9453 |
1.0906 |
1.0906 |
2.1462 |
2.1462 |
3.4730 |
2.7894 |
2.7894 |
C2 |
1.5217 |
|
1.5360 |
2.8689 |
2.1837 |
2.1837 |
1.0949 |
1.0949 |
2.1755 |
2.1872 |
2.1872 |
C3 |
2.5216 |
1.5360 |
| 4.2720 |
2.8134 |
2.8134 |
2.1727 |
2.1727 |
1.0942 |
1.0955 |
1.0955 |
Br4 |
1.9453 |
2.8689 |
4.2720 |
| 2.4716 |
2.4716 |
3.0081 |
3.0081 |
5.0439 |
4.6068 |
4.6068 |
H5 |
1.0906 |
2.1837 |
2.8134 |
2.4716 |
| 1.7817 |
2.5107 |
3.0722 |
3.8129 |
3.1809 |
2.6386 |
H6 |
1.0906 |
2.1837 |
2.8134 |
2.4716 |
1.7817 |
| 3.0722 |
2.5107 |
3.8129 |
2.6386 |
3.1809 |
H7 |
2.1462 |
1.0949 |
2.1727 |
3.0081 |
2.5107 |
3.0722 |
| 1.7596 |
2.5091 |
3.0892 |
2.5350 |
H8 |
2.1462 |
1.0949 |
2.1727 |
3.0081 |
3.0722 |
2.5107 |
1.7596 |
| 2.5091 |
2.5350 |
3.0892 |
H9 |
3.4730 |
2.1755 |
1.0942 |
5.0439 |
3.8129 |
3.8129 |
2.5091 |
2.5091 |
| 1.7696 |
1.7696 |
H10 |
2.7894 |
2.1872 |
1.0955 |
4.6068 |
3.1809 |
2.6386 |
3.0892 |
2.5350 |
1.7696 |
| 1.7714 |
H11 |
2.7894 |
2.1872 |
1.0955 |
4.6068 |
2.6386 |
3.1809 |
2.5350 |
3.0892 |
1.7696 |
1.7714 |
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Maximum atom distance is 5.0439Å
between atoms Br4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
111.107 |
|
C2 |
C1 |
Br4 |
111.093 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
109.126 |
|
C1 |
C2 |
H8 |
109.126 |
C2 |
C1 |
H5 |
112.371 |
|
C2 |
C1 |
H6 |
112.371 |
C2 |
C3 |
H9 |
110.477 |
|
C2 |
C3 |
H10 |
111.333 |
C2 |
C3 |
H11 |
111.333 |
|
C3 |
C2 |
H7 |
110.218 |
C3 |
C2 |
H8 |
110.218 |
|
Br4 |
C1 |
H5 |
105.515 |
Br4 |
C1 |
H6 |
105.515 |
|
H5 |
C1 |
H6 |
109.538 |
H7 |
C2 |
H8 |
106.943 |
|
H9 |
C3 |
H10 |
107.826 |
H9 |
C3 |
H11 |
107.826 |
|
H10 |
C3 |
H11 |
107.895 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.