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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
CID/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8996 |
-0.4318 |
0.0000 |
|
0.5886 |
0.6803 |
-0.4318 |
| Br2 |
-0.6679 |
0.7553 |
0.0000 |
|
-0.4370 |
-0.5050 |
0.7553 |
| H3 |
1.7428 |
0.2520 |
0.0000 |
|
1.1404 |
1.3179 |
0.2520 |
| C4 |
0.8996 |
-1.2666 |
1.2669 |
|
1.5466 |
-0.1487 |
-1.2666 |
| C5 |
0.8996 |
-1.2666 |
-1.2669 |
|
-0.3694 |
1.5092 |
-1.2666 |
| H6 |
0.0248 |
-1.9125 |
1.3062 |
|
1.0040 |
-0.8359 |
-1.9125 |
| H7 |
1.7910 |
-1.8951 |
1.2846 |
|
2.1433 |
0.5138 |
-1.8951 |
| H8 |
0.9040 |
-0.6415 |
2.1557 |
|
2.2217 |
-0.7269 |
-0.6415 |
| H9 |
0.0248 |
-1.9125 |
-1.3062 |
|
-0.9715 |
0.8735 |
-1.9125 |
| H10 |
1.7910 |
-1.8951 |
-1.2846 |
|
0.2005 |
2.1949 |
-1.8951 |
| H11 |
0.9040 |
-0.6415 |
-2.1557 |
|
-1.0386 |
2.0942 |
-0.6415 |
Atom - Atom Distances (Å)
| |
C1 |
Br2 |
H3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
| 1.9662 |
1.0856 |
1.5172 |
1.5172 |
2.1596 |
2.1415 |
2.1659 |
2.1596 |
2.1415 |
2.1659 |
| Br2 |
1.9662 |
| 2.4626 |
2.8548 |
2.8548 |
3.0501 |
3.8368 |
3.0115 |
3.0501 |
3.8368 |
3.0115 |
| H3 |
1.0856 |
2.4626 |
| 2.1499 |
2.1499 |
3.0565 |
2.5025 |
2.4797 |
3.0565 |
2.5025 |
2.4797 |
| C4 |
1.5172 |
2.8548 |
2.1499 |
| 2.5337 |
1.0881 |
1.0909 |
1.0867 |
2.7934 |
2.7748 |
3.4792 |
| C5 |
1.5172 |
2.8548 |
2.1499 |
2.5337 |
| 2.7934 |
2.7748 |
3.4792 |
1.0881 |
1.0909 |
1.0867 |
| H6 |
2.1596 |
3.0501 |
3.0565 |
1.0881 |
2.7934 |
| 1.7664 |
1.7636 |
2.6124 |
3.1356 |
3.7912 |
| H7 |
2.1415 |
3.8368 |
2.5025 |
1.0909 |
2.7748 |
1.7664 |
| 1.7655 |
3.1356 |
2.5692 |
3.7675 |
| H8 |
2.1659 |
3.0115 |
2.4797 |
1.0867 |
3.4792 |
1.7636 |
1.7655 |
| 3.7912 |
3.7675 |
4.3114 |
| H9 |
2.1596 |
3.0501 |
3.0565 |
2.7934 |
1.0881 |
2.6124 |
3.1356 |
3.7912 |
| 1.7664 |
1.7636 |
| H10 |
2.1415 |
3.8368 |
2.5025 |
2.7748 |
1.0909 |
3.1356 |
2.5692 |
3.7675 |
1.7664 |
| 1.7655 |
| H11 |
2.1659 |
3.0115 |
2.4797 |
3.4792 |
1.0867 |
3.7912 |
3.7675 |
4.3114 |
1.7636 |
1.7655 |
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Maximum atom distance is 4.3114Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
C4 |
109.402 |
|
Br2 |
C1 |
C5 |
109.402 |
|
C4 |
C1 |
C5 |
113.235 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H6 |
110.904 |
|
C1 |
C4 |
H7 |
109.306 |
|
C1 |
C4 |
H8 |
111.500 |
|
C1 |
C5 |
H9 |
110.904 |
|
C1 |
C5 |
H10 |
109.306 |
|
C1 |
C5 |
H11 |
111.500 |
|
Br2 |
C1 |
H3 |
103.820 |
|
H3 |
C1 |
C4 |
110.279 |
|
H3 |
C1 |
C5 |
110.279 |
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H6 |
C4 |
H7 |
108.320 |
|
H6 |
C4 |
H8 |
108.373 |
|
H7 |
C4 |
H8 |
108.348 |
|
H9 |
C5 |
H10 |
108.320 |
|
H9 |
C5 |
H11 |
108.373 |
|
H10 |
C5 |
H11 |
108.348 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.