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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/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8680 |
-0.4368 |
0.0000 |
|
-0.8825 |
0.0000 |
0.4065 |
| Br2 |
-0.6467 |
0.7785 |
0.0000 |
|
1.0118 |
0.0000 |
-0.0206 |
| H3 |
1.7736 |
0.1939 |
0.0000 |
|
-0.9537 |
0.0000 |
1.5078 |
| C4 |
0.8680 |
-1.3062 |
1.2791 |
|
-1.5624 |
1.2791 |
-0.1353 |
| C5 |
0.8680 |
-1.3062 |
-1.2791 |
|
-1.5624 |
-1.2791 |
-0.1353 |
| H6 |
-0.0269 |
-1.9393 |
1.3184 |
|
-1.4998 |
1.3184 |
-1.2297 |
| H7 |
1.7537 |
-1.9555 |
1.2833 |
|
-2.6223 |
1.2833 |
0.1526 |
| H8 |
0.8922 |
-0.6775 |
2.1776 |
|
-1.0859 |
2.1776 |
0.2755 |
| H9 |
-0.0269 |
-1.9393 |
-1.3184 |
|
-1.4998 |
-1.3184 |
-1.2297 |
| H10 |
1.7537 |
-1.9555 |
-1.2833 |
|
-2.6223 |
-1.2833 |
0.1526 |
| H11 |
0.8922 |
-0.6775 |
-2.1776 |
|
-1.0859 |
-2.1776 |
0.2755 |
Atom - Atom Distances (Å)
| |
C1 |
Br2 |
H3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
| 1.9419 |
1.1036 |
1.5466 |
1.5466 |
2.1901 |
2.1767 |
2.1910 |
2.1901 |
2.1767 |
2.1910 |
| Br2 |
1.9419 |
| 2.4899 |
2.8768 |
2.8768 |
3.0836 |
3.8579 |
3.0381 |
3.0836 |
3.8579 |
3.0381 |
| H3 |
1.1036 |
2.4899 |
| 2.1695 |
2.1695 |
3.0871 |
2.5035 |
2.5056 |
3.0871 |
2.5035 |
2.5056 |
| C4 |
1.5466 |
2.8768 |
2.1695 |
| 2.5583 |
1.0969 |
1.0982 |
1.0968 |
2.8194 |
2.7878 |
3.5135 |
| C5 |
1.5466 |
2.8768 |
2.1695 |
2.5583 |
| 2.8194 |
2.7878 |
3.5135 |
1.0969 |
1.0982 |
1.0968 |
| H6 |
2.1901 |
3.0836 |
3.0871 |
1.0969 |
2.8194 |
| 1.7810 |
1.7818 |
2.6369 |
3.1527 |
3.8287 |
| H7 |
2.1767 |
3.8579 |
2.5035 |
1.0982 |
2.7878 |
1.7810 |
| 1.7819 |
3.1527 |
2.5665 |
3.7885 |
| H8 |
2.1910 |
3.0381 |
2.5056 |
1.0968 |
3.5135 |
1.7818 |
1.7819 |
| 3.8287 |
3.7885 |
4.3552 |
| H9 |
2.1901 |
3.0836 |
3.0871 |
2.8194 |
1.0969 |
2.6369 |
3.1527 |
3.8287 |
| 1.7810 |
1.7818 |
| H10 |
2.1767 |
3.8579 |
2.5035 |
2.7878 |
1.0982 |
3.1527 |
2.5665 |
3.7885 |
1.7810 |
| 1.7819 |
| H11 |
2.1910 |
3.0381 |
2.5056 |
3.5135 |
1.0968 |
3.8287 |
3.7885 |
4.3552 |
1.7818 |
1.7819 |
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Maximum atom distance is 4.3552Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
C4 |
110.596 |
|
Br2 |
C1 |
C5 |
110.596 |
|
C4 |
C1 |
C5 |
111.592 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H6 |
110.736 |
|
C1 |
C4 |
H7 |
109.602 |
|
C1 |
C4 |
H8 |
110.809 |
|
C1 |
C5 |
H9 |
110.736 |
|
C1 |
C5 |
H10 |
109.602 |
|
C1 |
C5 |
H11 |
110.809 |
|
Br2 |
C1 |
H3 |
106.405 |
|
H3 |
C1 |
C4 |
108.739 |
|
H3 |
C1 |
C5 |
108.739 |
|
H6 |
C4 |
H7 |
108.457 |
|
H6 |
C4 |
H8 |
108.633 |
|
H7 |
C4 |
H8 |
108.541 |
|
H9 |
C5 |
H10 |
108.457 |
|
H9 |
C5 |
H11 |
108.633 |
|
H10 |
C5 |
H11 |
108.541 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.