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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=FULL/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.8257 |
0.0000 |
|
-0.5484 |
-0.6173 |
0.0000 |
| C2 |
1.5048 |
0.6749 |
0.0000 |
|
-1.5732 |
0.4948 |
0.0000 |
| C3 |
2.1734 |
2.0457 |
0.0000 |
|
-2.9835 |
-0.0861 |
0.0000 |
| Br4 |
-0.9151 |
-0.8963 |
0.0000 |
|
1.2794 |
0.0624 |
0.0000 |
| H5 |
-0.3515 |
1.3479 |
0.8861 |
|
-0.6323 |
-1.2412 |
0.8861 |
| H6 |
-0.3515 |
1.3479 |
-0.8861 |
|
-0.6323 |
-1.2412 |
-0.8861 |
| H7 |
1.8109 |
0.1044 |
0.8769 |
|
-1.4233 |
1.1245 |
0.8769 |
| H8 |
1.8109 |
0.1044 |
-0.8769 |
|
-1.4233 |
1.1245 |
-0.8769 |
| H9 |
3.2574 |
1.9462 |
0.0000 |
|
-3.7279 |
0.7082 |
0.0000 |
| H10 |
1.8910 |
2.6202 |
-0.8816 |
|
-3.1538 |
-0.7032 |
-0.8816 |
| H11 |
1.8910 |
2.6202 |
0.8816 |
|
-3.1538 |
-0.7032 |
0.8816 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
Br4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5123 |
2.4924 |
1.9500 |
1.0869 |
1.0869 |
2.1374 |
2.1374 |
3.4447 |
2.7519 |
2.7519 |
| C2 |
1.5123 |
|
1.5252 |
2.8852 |
2.1642 |
2.1642 |
1.0899 |
1.0899 |
2.1652 |
2.1704 |
2.1704 |
| C3 |
2.4924 |
1.5252 |
| 4.2654 |
2.7654 |
2.7654 |
2.1607 |
2.1607 |
1.0885 |
1.0896 |
1.0896 |
| Br4 |
1.9500 |
2.8852 |
4.2654 |
| 2.4777 |
2.4777 |
3.0334 |
3.0334 |
5.0487 |
4.5844 |
4.5844 |
| H5 |
1.0869 |
2.1642 |
2.7654 |
2.4777 |
| 1.7721 |
2.4945 |
3.0545 |
3.7639 |
3.1260 |
2.5782 |
| H6 |
1.0869 |
2.1642 |
2.7654 |
2.4777 |
1.7721 |
| 3.0545 |
2.4945 |
3.7639 |
2.5782 |
3.1260 |
| H7 |
2.1374 |
1.0899 |
2.1607 |
3.0334 |
2.4945 |
3.0545 |
| 1.7537 |
2.5006 |
3.0705 |
2.5170 |
| H8 |
2.1374 |
1.0899 |
2.1607 |
3.0334 |
3.0545 |
2.4945 |
1.7537 |
| 2.5006 |
2.5170 |
3.0705 |
| H9 |
3.4447 |
2.1652 |
1.0885 |
5.0487 |
3.7639 |
3.7639 |
2.5006 |
2.5006 |
| 1.7603 |
1.7603 |
| H10 |
2.7519 |
2.1704 |
1.0896 |
4.5844 |
3.1260 |
2.5782 |
3.0705 |
2.5170 |
1.7603 |
| 1.7633 |
| H11 |
2.7519 |
2.1704 |
1.0896 |
4.5844 |
2.5782 |
3.1260 |
2.5170 |
3.0705 |
1.7603 |
1.7633 |
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Maximum atom distance is 5.0487Å
between atoms Br4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
110.276 |
|
C2 |
C1 |
Br4 |
112.262 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.371 |
|
C1 |
C2 |
H8 |
109.371 |
|
C2 |
C1 |
H5 |
111.697 |
|
C2 |
C1 |
H6 |
111.697 |
|
C2 |
C3 |
H9 |
110.756 |
|
C2 |
C3 |
H10 |
111.116 |
|
C2 |
C3 |
H11 |
111.116 |
|
C3 |
C2 |
H7 |
110.319 |
|
C3 |
C2 |
H8 |
110.319 |
|
Br4 |
C1 |
H5 |
105.813 |
|
Br4 |
C1 |
H6 |
105.813 |
|
H5 |
C1 |
H6 |
109.220 |
|
H7 |
C2 |
H8 |
107.124 |
|
H9 |
C3 |
H10 |
107.840 |
|
H9 |
C3 |
H11 |
107.840 |
|
H10 |
C3 |
H11 |
108.031 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.