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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/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.8308 |
0.0000 |
|
-0.5614 |
-0.6124 |
0.0000 |
| C2 |
1.5126 |
0.6570 |
0.0000 |
|
-1.5590 |
0.5379 |
0.0000 |
| C3 |
2.2183 |
2.0168 |
0.0000 |
|
-2.9980 |
0.0124 |
0.0000 |
| Br4 |
-0.9289 |
-0.8859 |
0.0000 |
|
1.2834 |
0.0253 |
0.0000 |
| H5 |
-0.3483 |
1.3681 |
0.8960 |
|
-0.6678 |
-1.2439 |
0.8960 |
| H6 |
-0.3483 |
1.3681 |
-0.8960 |
|
-0.6678 |
-1.2439 |
-0.8960 |
| H7 |
1.8097 |
0.0704 |
0.8865 |
|
-1.3816 |
1.1710 |
0.8865 |
| H8 |
1.8097 |
0.0704 |
-0.8865 |
|
-1.3816 |
1.1710 |
-0.8865 |
| H9 |
3.3130 |
1.8906 |
0.0000 |
|
-3.7197 |
0.8452 |
0.0000 |
| H10 |
1.9458 |
2.6062 |
-0.8921 |
|
-3.1955 |
-0.6062 |
-0.8921 |
| H11 |
1.9458 |
2.6062 |
0.8921 |
|
-3.1955 |
-0.6062 |
0.8921 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
Br4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5226 |
2.5154 |
1.9520 |
1.1013 |
1.1013 |
2.1538 |
2.1538 |
3.4784 |
2.7810 |
2.7810 |
| C2 |
1.5226 |
|
1.5320 |
2.8882 |
2.1844 |
2.1844 |
1.1037 |
1.1037 |
2.1825 |
2.1870 |
2.1870 |
| C3 |
2.5154 |
1.5320 |
| 4.2815 |
2.7948 |
2.7948 |
2.1774 |
2.1774 |
1.1020 |
1.1034 |
1.1034 |
| Br4 |
1.9520 |
2.8882 |
4.2815 |
| 2.4941 |
2.4941 |
3.0333 |
3.0333 |
5.0699 |
4.6104 |
4.6104 |
| H5 |
1.1013 |
2.1844 |
2.7948 |
2.4941 |
| 1.7919 |
2.5181 |
3.0852 |
3.8054 |
3.1612 |
2.6069 |
| H6 |
1.1013 |
2.1844 |
2.7948 |
2.4941 |
1.7919 |
| 3.0852 |
2.5181 |
3.8054 |
2.6069 |
3.1612 |
| H7 |
2.1538 |
1.1037 |
2.1774 |
3.0333 |
2.5181 |
3.0852 |
| 1.7730 |
2.5217 |
3.1004 |
2.5394 |
| H8 |
2.1538 |
1.1037 |
2.1774 |
3.0333 |
3.0852 |
2.5181 |
1.7730 |
| 2.5217 |
2.5394 |
3.1004 |
| H9 |
3.4784 |
2.1825 |
1.1020 |
5.0699 |
3.8054 |
3.8054 |
2.5217 |
2.5217 |
| 1.7825 |
1.7825 |
| H10 |
2.7810 |
2.1870 |
1.1034 |
4.6104 |
3.1612 |
2.6069 |
3.1004 |
2.5394 |
1.7825 |
| 1.7843 |
| H11 |
2.7810 |
2.1870 |
1.1034 |
4.6104 |
2.6069 |
3.1612 |
2.5394 |
3.1004 |
1.7825 |
1.7843 |
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Maximum atom distance is 5.0699Å
between atoms Br4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
110.867 |
|
C2 |
C1 |
Br4 |
111.860 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.150 |
|
C1 |
C2 |
H8 |
109.150 |
|
C2 |
C1 |
H5 |
111.712 |
|
C2 |
C1 |
H6 |
111.712 |
|
C2 |
C3 |
H9 |
110.849 |
|
C2 |
C3 |
H10 |
111.125 |
|
C2 |
C3 |
H11 |
111.125 |
|
C3 |
C2 |
H7 |
110.349 |
|
C3 |
C2 |
H8 |
110.349 |
|
Br4 |
C1 |
H5 |
106.176 |
|
Br4 |
C1 |
H6 |
106.176 |
|
H5 |
C1 |
H6 |
108.894 |
|
H7 |
C2 |
H8 |
106.879 |
|
H9 |
C3 |
H10 |
107.845 |
|
H9 |
C3 |
H11 |
107.845 |
|
H10 |
C3 |
H11 |
107.906 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.