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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
QCISD/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4548 |
-0.9094 |
0.0000 |
|
-0.9295 |
0.0000 |
0.4120 |
| Br2 |
-0.0659 |
1.0117 |
0.0000 |
|
1.0136 |
0.0000 |
-0.0188 |
| H3 |
1.5425 |
-0.8759 |
0.0000 |
|
-0.9466 |
0.0000 |
1.5001 |
| C4 |
-0.0659 |
-1.5589 |
1.2715 |
|
-1.5541 |
1.2715 |
-0.1383 |
| C5 |
-0.0659 |
-1.5589 |
-1.2715 |
|
-1.5541 |
-1.2715 |
-0.1383 |
| H6 |
-1.1550 |
-1.5237 |
1.2990 |
|
-1.4683 |
1.2990 |
-1.2246 |
| H7 |
0.2491 |
-2.6050 |
1.2982 |
|
-2.6137 |
1.2982 |
0.1277 |
| H8 |
0.3193 |
-1.0562 |
2.1568 |
|
-1.0699 |
2.1568 |
0.2699 |
| H9 |
-1.1550 |
-1.5237 |
-1.2990 |
|
-1.4683 |
-1.2990 |
-1.2246 |
| H10 |
0.2491 |
-2.6050 |
-1.2982 |
|
-2.6137 |
-1.2982 |
0.1277 |
| H11 |
0.3193 |
-1.0562 |
-2.1568 |
|
-1.0699 |
-2.1568 |
0.2699 |
Atom - Atom Distances (Å)
| |
C1 |
Br2 |
H3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
| 1.9903 |
1.0883 |
1.5197 |
1.5197 |
2.1578 |
2.1454 |
2.1661 |
2.1578 |
2.1454 |
2.1661 |
| Br2 |
1.9903 |
| 2.4799 |
2.8678 |
2.8678 |
3.0498 |
3.8555 |
3.0127 |
3.0498 |
3.8555 |
3.0127 |
| H3 |
1.0883 |
2.4799 |
| 2.1611 |
2.1611 |
3.0633 |
2.5196 |
2.4861 |
3.0633 |
2.5196 |
2.4861 |
| C4 |
1.5197 |
2.8678 |
2.1611 |
| 2.5430 |
1.0900 |
1.0928 |
1.0886 |
2.7919 |
2.7923 |
3.4863 |
| C5 |
1.5197 |
2.8678 |
2.1611 |
2.5430 |
| 2.7919 |
2.7923 |
3.4863 |
1.0900 |
1.0928 |
1.0886 |
| H6 |
2.1578 |
3.0498 |
3.0633 |
1.0900 |
2.7919 |
| 1.7722 |
1.7686 |
2.5981 |
3.1443 |
3.7862 |
| H7 |
2.1454 |
3.8555 |
2.5196 |
1.0928 |
2.7923 |
1.7722 |
| 1.7723 |
3.1443 |
2.5965 |
3.7870 |
| H8 |
2.1661 |
3.0127 |
2.4861 |
1.0886 |
3.4863 |
1.7686 |
1.7723 |
| 3.7862 |
3.7870 |
4.3137 |
| H9 |
2.1578 |
3.0498 |
3.0633 |
2.7919 |
1.0900 |
2.5981 |
3.1443 |
3.7862 |
| 1.7722 |
1.7686 |
| H10 |
2.1454 |
3.8555 |
2.5196 |
2.7923 |
1.0928 |
3.1443 |
2.5965 |
3.7870 |
1.7722 |
| 1.7723 |
| H11 |
2.1661 |
3.0127 |
2.4861 |
3.4863 |
1.0886 |
3.7862 |
3.7870 |
4.3137 |
1.7686 |
1.7723 |
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Maximum atom distance is 4.3137Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
C4 |
108.836 |
|
Br2 |
C1 |
C5 |
108.836 |
|
C4 |
C1 |
C5 |
113.574 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H6 |
110.468 |
|
C1 |
C4 |
H7 |
109.320 |
|
C1 |
C4 |
H8 |
111.213 |
|
C1 |
C5 |
H9 |
110.468 |
|
C1 |
C5 |
H10 |
109.320 |
|
C1 |
C5 |
H11 |
111.213 |
|
Br2 |
C1 |
H3 |
103.401 |
|
H3 |
C1 |
C4 |
110.831 |
|
H3 |
C1 |
C5 |
110.831 |
|
H6 |
C4 |
H7 |
108.558 |
|
H6 |
C4 |
H8 |
108.551 |
|
H7 |
C4 |
H8 |
108.671 |
|
H9 |
C5 |
H10 |
108.558 |
|
H9 |
C5 |
H11 |
108.551 |
|
H10 |
C5 |
H11 |
108.671 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.