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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
QCISD/6-311G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.8354 |
0.0000 |
|
-0.5447 |
-0.6334 |
0.0000 |
C2 |
1.5141 |
0.6596 |
0.0000 |
|
-1.5781 |
0.4871 |
0.0000 |
C3 |
2.2268 |
2.0184 |
0.0000 |
|
-3.0044 |
-0.0786 |
0.0000 |
Br4 |
-0.9317 |
-0.8876 |
0.0000 |
|
1.2852 |
0.0655 |
0.0000 |
H5 |
-0.3415 |
1.3672 |
0.8907 |
|
-0.6324 |
-1.2593 |
0.8907 |
H6 |
-0.3415 |
1.3672 |
-0.8907 |
|
-0.6324 |
-1.2593 |
-0.8907 |
H7 |
1.8094 |
0.0790 |
0.8816 |
|
-1.4234 |
1.1198 |
0.8816 |
H8 |
1.8094 |
0.0790 |
-0.8816 |
|
-1.4234 |
1.1198 |
-0.8816 |
H9 |
3.3141 |
1.8850 |
0.0000 |
|
-3.7419 |
0.7315 |
0.0000 |
H10 |
1.9576 |
2.6039 |
-0.8875 |
|
-3.1821 |
-0.6980 |
-0.8875 |
H11 |
1.9576 |
2.6039 |
0.8875 |
|
-3.1821 |
-0.6980 |
0.8875 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
Br4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
C1 |
|
1.5243 |
2.5216 |
1.9588 |
1.0921 |
1.0921 |
2.1502 |
2.1502 |
3.4763 |
2.7835 |
2.7835 |
C2 |
1.5243 |
|
1.5344 |
2.8942 |
2.1766 |
2.1766 |
1.0962 |
1.0962 |
2.1775 |
2.1828 |
2.1828 |
C3 |
2.5216 |
1.5344 |
| 4.2920 |
2.7953 |
2.7953 |
2.1710 |
2.1710 |
1.0955 |
1.0968 |
1.0968 |
Br4 |
1.9588 |
2.8942 |
4.2920 |
| 2.4951 |
2.4951 |
3.0373 |
3.0373 |
5.0710 |
4.6181 |
4.6181 |
H5 |
1.0921 |
2.1766 |
2.7953 |
2.4951 |
| 1.7814 |
2.5072 |
3.0703 |
3.7981 |
3.1588 |
2.6107 |
H6 |
1.0921 |
2.1766 |
2.7953 |
2.4951 |
1.7814 |
| 3.0703 |
2.5072 |
3.7981 |
2.6107 |
3.1588 |
H7 |
2.1502 |
1.0962 |
2.1710 |
3.0373 |
2.5072 |
3.0703 |
| 1.7632 |
2.5106 |
3.0866 |
2.5293 |
H8 |
2.1502 |
1.0962 |
2.1710 |
3.0373 |
3.0703 |
2.5072 |
1.7632 |
| 2.5106 |
2.5293 |
3.0866 |
H9 |
3.4763 |
2.1775 |
1.0955 |
5.0710 |
3.7981 |
3.7981 |
2.5106 |
2.5106 |
| 1.7733 |
1.7733 |
H10 |
2.7835 |
2.1828 |
1.0968 |
4.6181 |
3.1588 |
2.6107 |
3.0866 |
2.5293 |
1.7733 |
| 1.7751 |
H11 |
2.7835 |
2.1828 |
1.0968 |
4.6181 |
2.6107 |
3.1588 |
2.5293 |
3.0866 |
1.7733 |
1.7751 |
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Maximum atom distance is 5.0710Å
between atoms Br4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
111.052 |
|
C2 |
C1 |
Br4 |
111.779 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
109.186 |
|
C1 |
C2 |
H8 |
109.186 |
C2 |
C1 |
H5 |
111.518 |
|
C2 |
C1 |
H6 |
111.518 |
C2 |
C3 |
H9 |
110.678 |
|
C2 |
C3 |
H10 |
111.023 |
C2 |
C3 |
H11 |
111.023 |
|
C3 |
C2 |
H7 |
110.120 |
C3 |
C2 |
H8 |
110.120 |
|
Br4 |
C1 |
H5 |
106.232 |
Br4 |
C1 |
H6 |
106.232 |
|
H5 |
C1 |
H6 |
109.287 |
H7 |
C2 |
H8 |
107.083 |
|
H9 |
C3 |
H10 |
107.977 |
H9 |
C3 |
H11 |
107.977 |
|
H10 |
C3 |
H11 |
108.037 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.