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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 CH3CHBrCH3 (i-propyl bromide)
1A' CS
1910171554
InChI=1S/C3H7Br/c1-3(2)4/h3H,1-2H3 INChIKey=NAMYKGVDVNBCFQ-UHFFFAOYSA-N
B1B95/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4526 |
-0.9016 |
0.0000 |
|
-0.9217 |
0.0000 |
0.4102 |
| Br2 |
-0.0655 |
1.0032 |
0.0000 |
|
1.0051 |
0.0000 |
-0.0187 |
| H3 |
1.5416 |
-0.8647 |
0.0000 |
|
-0.9355 |
0.0000 |
1.4997 |
| C4 |
-0.0655 |
-1.5450 |
1.2669 |
|
-1.5403 |
1.2669 |
-0.1374 |
| C5 |
-0.0655 |
-1.5450 |
-1.2669 |
|
-1.5403 |
-1.2669 |
-0.1374 |
| H6 |
-1.1569 |
-1.5176 |
1.2956 |
|
-1.4621 |
1.2956 |
-1.2263 |
| H7 |
0.2533 |
-2.5921 |
1.3023 |
|
-2.6011 |
1.3023 |
0.1323 |
| H8 |
0.3145 |
-1.0385 |
2.1549 |
|
-1.0521 |
2.1549 |
0.2658 |
| H9 |
-1.1569 |
-1.5176 |
-1.2956 |
|
-1.4621 |
-1.2956 |
-1.2263 |
| H10 |
0.2533 |
-2.5921 |
-1.3023 |
|
-2.6011 |
-1.3023 |
0.1323 |
| H11 |
0.3145 |
-1.0385 |
-2.1549 |
|
-1.0521 |
-2.1549 |
0.2658 |
Atom - Atom Distances (Å)
| |
C1 |
Br2 |
H3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
| 1.9740 |
1.0896 |
1.5124 |
1.5124 |
2.1560 |
2.1432 |
2.1636 |
2.1560 |
2.1432 |
2.1636 |
| Br2 |
1.9740 |
| 2.4641 |
2.8457 |
2.8457 |
3.0371 |
3.8371 |
2.9927 |
3.0371 |
3.8371 |
2.9927 |
| H3 |
1.0896 |
2.4641 |
| 2.1566 |
2.1566 |
3.0638 |
2.5179 |
2.4859 |
3.0638 |
2.5179 |
2.4859 |
| C4 |
1.5124 |
2.8457 |
2.1566 |
| 2.5337 |
1.0921 |
1.0951 |
1.0906 |
2.7853 |
2.7926 |
3.4798 |
| C5 |
1.5124 |
2.8457 |
2.1566 |
2.5337 |
| 2.7853 |
2.7926 |
3.4798 |
1.0921 |
1.0951 |
1.0906 |
| H6 |
2.1560 |
3.0371 |
3.0638 |
1.0921 |
2.7853 |
| 1.7729 |
1.7700 |
2.5911 |
3.1451 |
3.7816 |
| H7 |
2.1432 |
3.8371 |
2.5179 |
1.0951 |
2.7926 |
1.7729 |
| 1.7732 |
3.1451 |
2.6045 |
3.7907 |
| H8 |
2.1636 |
2.9927 |
2.4859 |
1.0906 |
3.4798 |
1.7700 |
1.7732 |
| 3.7816 |
3.7907 |
4.3098 |
| H9 |
2.1560 |
3.0371 |
3.0638 |
2.7853 |
1.0921 |
2.5911 |
3.1451 |
3.7816 |
| 1.7729 |
1.7700 |
| H10 |
2.1432 |
3.8371 |
2.5179 |
2.7926 |
1.0951 |
3.1451 |
2.6045 |
3.7907 |
1.7729 |
| 1.7732 |
| H11 |
2.1636 |
2.9927 |
2.4859 |
3.4798 |
1.0906 |
3.7816 |
3.7907 |
4.3098 |
1.7700 |
1.7732 |
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Maximum atom distance is 4.3098Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
C4 |
108.697 |
|
Br2 |
C1 |
C5 |
108.697 |
|
C4 |
C1 |
C5 |
113.786 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H6 |
110.714 |
|
C1 |
C4 |
H7 |
109.517 |
|
C1 |
C4 |
H8 |
111.413 |
|
C1 |
C5 |
H9 |
110.714 |
|
C1 |
C5 |
H10 |
109.517 |
|
C1 |
C5 |
H11 |
111.413 |
|
Br2 |
C1 |
H3 |
103.273 |
|
H3 |
C1 |
C4 |
110.905 |
|
H3 |
C1 |
C5 |
110.905 |
|
H6 |
C4 |
H7 |
108.306 |
|
H6 |
C4 |
H8 |
108.372 |
|
H7 |
C4 |
H8 |
108.437 |
|
H9 |
C5 |
H10 |
108.306 |
|
H9 |
C5 |
H11 |
108.372 |
|
H10 |
C5 |
H11 |
108.437 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.